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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:01:32 UTC

Update Date

2021-09-26 23:17:52 UTC

HMDB ID

HMDB0259996

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-

Description

2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)ethanimidic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-n-(2-methoxyethyl)-, (s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101012D          

 30 31  0  0  0  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END

HMDB0259996
     RDKit          3D
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-met...
 60 61  0  0  0  0  0  0  0  0999 V2000
    7.0497    3.1059    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    2.6549    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    2.0627   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    0.6262   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.0613    0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.1559    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    0.1158    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.7503    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -1.0174    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.5584    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.8262   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.3743   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -2.6626    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -3.1887    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -3.5209   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -2.4129   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.4590   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.3039   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.5261   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.3994   -2.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.7887   -2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.8005   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.0038   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314    1.0731   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4305    1.3015    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    2.4890    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    3.4393    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    3.2151   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.3844    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -1.8511    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    3.5129    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    2.4943    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    4.0637    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.3634   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    2.5573   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    0.3200   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    0.0627    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.2451   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -0.0333    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.6829    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.6089   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -2.5906   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -4.0276    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -4.3006   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.9136   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -2.9434   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -1.1576    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.1762   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.4305   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.0342   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.9149   -3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.0915   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.6036   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290    0.1055   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2173    0.5525    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4003    2.6731    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    4.3639    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    3.9714   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -2.6034    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.6323    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  2  0
 30 10  1  0
 28 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END


  Mrv1652309122101012D          

 30 31  0  0  0  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259996

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCNC(=O)COC1=CC=C(OCCNCC(O)COC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O6/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19/h2-10,18,23,25H,11-17H2,1H3,(H,24,26)

> <INCHI_KEY>
RVMBDLSFFNKKLG-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O6

> <MOLECULAR_WEIGHT>
418.49

> <EXACT_MASS>
418.210386694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.24472347815838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)acetamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.154955786666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.778761062323454

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988962914391678

> <JCHEM_PKA_STRONGEST_BASIC>
8.787674971451775

> <JCHEM_POLAR_SURFACE_AREA>
98.28000000000002

> <JCHEM_REFRACTIVITY>
112.07050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259996
     RDKit          3D
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-met...
 60 61  0  0  0  0  0  0  0  0999 V2000
    7.0497    3.1059    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    2.6549    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    2.0627   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    0.6262   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.0613    0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.1559    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    0.1158    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.7503    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -1.0174    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.5584    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.8262   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.3743   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -2.6626    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -3.1887    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -3.5209   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -2.4129   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.4590   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.3039   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.5261   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.3994   -2.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.7887   -2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.8005   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.0038   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314    1.0731   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4305    1.3015    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    2.4890    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    3.4393    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    3.2151   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.3844    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -1.8511    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    3.5129    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    2.4943    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    4.0637    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.3634   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    2.5573   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    0.3200   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    0.0627    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.2451   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -0.0333    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.6829    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.6089   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -2.5906   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -4.0276    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -4.3006   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.9136   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -2.9434   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -1.1576    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.1762   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.4305   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.0342   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.9149   -3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.0915   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.6036   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290    0.1055   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2173    0.5525    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4003    2.6731    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    4.3639    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    3.9714   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -2.6034    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.6323    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  2  0
 30 10  1  0
 28 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0259996
HETATM    1  C1  UNL     1       7.050   3.106   1.682  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.174   2.655   1.091  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.187   2.063  -0.098  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.945   0.626  -0.245  1.00  0.00           C  
HETATM    5  N1  UNL     1       6.757   0.061   0.226  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.374  -0.156   1.556  1.00  0.00           C  
HETATM    7  O2  UNL     1       7.088   0.116   2.562  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.028  -0.750   1.829  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.344  -1.017   0.621  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.077  -1.558   0.693  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.404  -1.826  -0.476  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.117  -2.374  -0.431  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.482  -2.663   0.762  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.759  -3.189   0.909  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.650  -3.521  -0.066  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.191  -2.413  -0.933  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.874  -1.459  -0.119  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.355  -0.304  -0.791  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.483  -0.526  -1.763  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.046  -1.399  -2.792  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.809   0.789  -2.438  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.261   1.800  -1.651  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.340   2.004  -0.868  1.00  0.00           C  
HETATM   24  C16 UNL     1      -7.331   1.073  -0.726  1.00  0.00           C  
HETATM   25  C17 UNL     1      -8.431   1.301   0.084  1.00  0.00           C  
HETATM   26  C18 UNL     1      -8.527   2.489   0.760  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.549   3.439   0.637  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.458   3.215  -0.167  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.183  -2.384   1.940  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.435  -1.851   1.883  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.362   3.513   2.703  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.182   2.494   1.837  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.704   4.064   1.143  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.137   2.363  -0.699  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.359   2.557  -0.773  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.103   0.320  -1.361  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.858   0.063   0.230  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.043  -0.245  -0.518  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.454  -0.033   2.428  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.130  -1.683   2.438  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.882  -1.609  -1.429  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.625  -2.591  -1.366  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.527  -4.028   0.399  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.176  -4.301  -0.721  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.504  -1.914  -1.591  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.930  -2.943  -1.624  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.256  -1.158   0.652  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.519   0.176  -1.389  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.714   0.430  -0.014  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.332  -1.034  -1.308  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.370  -0.915  -3.362  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.895   1.091  -3.042  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.576   0.604  -3.253  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.329   0.105  -1.246  1.00  0.00           H  
HETATM   55  H25 UNL     1      -9.217   0.552   0.191  1.00  0.00           H  
HETATM   56  H26 UNL     1      -9.400   2.673   1.405  1.00  0.00           H  
HETATM   57  H27 UNL     1      -7.681   4.364   1.197  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.683   3.971  -0.263  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.704  -2.603   2.870  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.984  -1.632   2.786  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38
CONECT    6    7    7    8
CONECT    8    9   39   40
CONECT    9   10
CONECT   10   11   11   30
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   29
CONECT   14   15
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47
CONECT   18   19   48   49
CONECT   19   20   21   50
CONECT   20   51
CONECT   21   22   52   53
CONECT   22   23
CONECT   23   24   24   28
CONECT   24   25   54
CONECT   25   26   26   55
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   58
CONECT   29   30   30   59
CONECT   30   60
END

HMDB0259996
     RDKit          3D
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-met...
 60 61  0  0  0  0  0  0  0  0999 V2000
    7.0497    3.1059    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    2.6549    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    2.0627   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    0.6262   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.0613    0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.1559    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    0.1158    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.7503    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -1.0174    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.5584    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.8262   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.3743   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -2.6626    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -3.1887    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -3.5209   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -2.4129   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.4590   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.3039   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.5261   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.3994   -2.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.7887   -2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.8005   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.0038   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314    1.0731   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4305    1.3015    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    2.4890    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    3.4393    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    3.2151   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.3844    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -1.8511    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    3.5129    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    2.4943    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    4.0637    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.3634   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    2.5573   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    0.3200   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    0.0627    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.2451   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -0.0333    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.6829    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.6089   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -2.5906   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -4.0276    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -4.3006   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.9136   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -2.9434   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -1.1576    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.1762   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.4305   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.0342   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.9149   -3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.0915   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.6036   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290    0.1055   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2173    0.5525    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4003    2.6731    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    4.3639    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    3.9714   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -2.6034    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.6323    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  2  0
 30 10  1  0
 28 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)ethanimidate	Generator
(S)-4-(2-Hydroxy-3-phenoxypropylaminoethoxy)-N-(2-methoxyethyl)phenoxyacetamide	MeSH
ICI D7114	MeSH
Zeneca ZD7114	MeSH

Chemical Formula

C₂₂H₃₀N₂O₆

Average Molecular Weight

418.49

Monoisotopic Molecular Weight

418.210386694

IUPAC Name

2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)acetamide

Traditional Name

2-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy}phenoxy)-N-(2-methoxyethyl)acetamide

CAS Registry Number

Not Available

SMILES

COCCNC(=O)COC1=CC=C(OCCNCC(O)COC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H30N2O6/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19/h2-10,18,23,25H,11-17H2,1H3,(H,24,26)

InChI Key

RVMBDLSFFNKKLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Ether
Secondary aliphatic amine
Dialkyl ether
Carboxylic acid derivative
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
Alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	1.15	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.28 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	112.07 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	199.397	32859911
AllCCS	[M+H-H2O]+	197.231	32859911
AllCCS	[M+Na]+	201.949	32859911
AllCCS	[M+NH4]+	201.383	32859911
AllCCS	[M-H]-	196.19	32859911
AllCCS	[M+Na-2H]-	197.269	32859911
AllCCS	[M+HCOO]-	198.594	32859911
DeepCCS	[M+H]+	199.089	30932474
DeepCCS	[M-H]-	196.138	30932474
DeepCCS	[M-2H]-	231.615	30932474
DeepCCS	[M+Na]+	207.904	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-	COCCNC(=O)COC1=CC=C(OCCNCC(O)COC2=CC=CC=C2)C=C1	4170.8	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-	COCCNC(=O)COC1=CC=C(OCCNCC(O)COC2=CC=CC=C2)C=C1	3450.4	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-	COCCNC(=O)COC1=CC=C(OCCNCC(O)COC2=CC=CC=C2)C=C1	3518.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCNCC(COC2=CC=CC=C2)O[Si](C)(C)C)C=C1)[Si](C)(C)C	3548.1	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCNCC(COC2=CC=CC=C2)O[Si](C)(C)C)C=C1)[Si](C)(C)C	3372.8	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCNCC(COC2=CC=CC=C2)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4301.7	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #2	COCCNC(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3665.2	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #2	COCCNC(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3326.3	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #2	COCCNC(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4365.7	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #3	COCCN(C(=O)COC1=CC=C(OCCN(CC(O)COC2=CC=CC=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3611.1	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #3	COCCN(C(=O)COC1=CC=C(OCCN(CC(O)COC2=CC=CC=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3429.8	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TMS,isomer #3	COCCN(C(=O)COC1=CC=C(OCCN(CC(O)COC2=CC=CC=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4467.4	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,3TMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3606.5	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,3TMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3361.5	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,3TMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4173.4	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCNCC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3994.9	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCNCC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3726.5	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCNCC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4353.0	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #2	COCCNC(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4123.4	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #2	COCCNC(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3675.6	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #2	COCCNC(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4419.7	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #3	COCCN(C(=O)COC1=CC=C(OCCN(CC(O)COC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4085.6	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #3	COCCN(C(=O)COC1=CC=C(OCCN(CC(O)COC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3729.6	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,2TBDMS,isomer #3	COCCN(C(=O)COC1=CC=C(OCCN(CC(O)COC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4497.4	Standard polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,3TBDMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4274.8	Semi standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,3TBDMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3841.7	Standard non polar	33892256
Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-,3TBDMS,isomer #1	COCCN(C(=O)COC1=CC=C(OCCN(CC(COC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4272.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-7946000000-643a39f8b57bf13c759d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3766726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4573889

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)- (HMDB0259996)

MOL for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

3D MOL for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

3D SDF for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

3D-SDF for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

PDB for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

3D PDB for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

SMILES for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

INCHI for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

Structure for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

3D Structure for HMDB0259996 (Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra