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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:02:35 UTC

Update Date

2021-09-26 22:57:49 UTC

HMDB ID

HMDB0247889

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide

Description

4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide, also known as dup 923 or N-((3,5-di-(pyrrolidinylmethyl)-4-hydroxy)benzoyl)aniline, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxy-n-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 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

  Mrv1652309112103022D          

 28 31  0  0  0  0            999 V2000
    0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -5.4349    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 15 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0247889
     RDKit          3D
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6235   -0.0853    1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.0526    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.0286   -0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.0633   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.2631   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -1.2309   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -0.0462   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.1430   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    1.1330   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.0354    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.3019    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.4114    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -2.7794    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -2.8047   -0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -4.0318   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -5.1091   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -4.3105    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -3.0198    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2857    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -0.4097   -0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.0254    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    2.0721   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    3.2372    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    4.4428    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    5.4553   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    4.4880   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    3.3977    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.0976    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.0209   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -2.1633   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -2.1819   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0032    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.1135   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    2.0407   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.1545    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.2812   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -3.3631    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -4.2529   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -3.8674   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -5.9182   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -5.5003    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -4.8244    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -4.0816   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -3.0370    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -2.2274    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.2769   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.6538   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    1.8608   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    4.8831    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    4.5769   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    6.1437   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    5.8808    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    4.9041   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    4.0962   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    3.6751    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.4503   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    2.0565    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
  9  4  1  0
 28 10  1  0
 18 14  1  0
 27 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

  Mrv1652309112103022D          

 28 31  0  0  0  0            999 V2000
    0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -5.4349    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 15 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247889

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(CN2CCCC2)C=C(C=C1CN1CCCC1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c27-22-19(16-25-10-4-5-11-25)14-18(15-20(22)17-26-12-6-7-13-26)23(28)24-21-8-2-1-3-9-21/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2,(H,24,28)

> <INCHI_KEY>
WFYDBDOXSCEPSH-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.504

> <EXACT_MASS>
379.225977186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.69621596137824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-phenyl-3,5-bis[(pyrrolidin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
1.9579979654712454

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.874222009850211

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.247547253250886

> <JCHEM_PKA_STRONGEST_BASIC>
9.278439229768233

> <JCHEM_POLAR_SURFACE_AREA>
55.81

> <JCHEM_REFRACTIVITY>
115.73979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-phenyl-3,5-bis(pyrrolidin-1-ylmethyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247889
     RDKit          3D
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6235   -0.0853    1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.0526    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.0286   -0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.0633   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.2631   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -1.2309   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -0.0462   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.1430   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    1.1330   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.0354    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.3019    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.4114    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -2.7794    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -2.8047   -0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -4.0318   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -5.1091   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -4.3105    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -3.0198    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2857    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -0.4097   -0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.0254    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    2.0721   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    3.2372    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    4.4428    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    5.4553   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    4.4880   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    3.3977    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.0976    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.0209   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -2.1633   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -2.1819   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0032    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.1135   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    2.0407   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.1545    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.2812   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -3.3631    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -4.2529   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -3.8674   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -5.9182   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -5.5003    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -4.8244    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -4.0816   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -3.0370    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -2.2274    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.2769   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.6538   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    1.8608   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    4.8831    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    4.5769   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    6.1437   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    5.8808    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    4.9041   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    4.0962   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    3.6751    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.4503   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    2.0565    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
  9  4  1  0
 28 10  1  0
 18 14  1  0
 27 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.770 -11.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770 -11.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.246 -10.145   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.246 -10.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -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  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.581 -10.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.105 -11.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.565 -11.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.089 -10.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0247889
HETATM    1  O1  UNL     1       3.624  -0.085   1.969  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.815  -0.053   1.104  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.274  -0.029  -0.339  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.691  -0.063  -0.444  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.344  -1.263  -0.364  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.726  -1.231  -0.167  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.415  -0.046  -0.049  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.710   1.143  -0.141  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.355   1.133  -0.345  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.359  -0.035   1.085  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.796  -1.302   0.921  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.476  -1.411   0.406  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.958  -2.779   0.136  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.305  -2.805  -0.358  1.00  0.00           N  
HETATM   15  C12 UNL     1      -2.316  -4.032  -1.207  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.892  -5.109  -0.342  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.012  -4.310   0.333  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.278  -3.020   0.656  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.127  -0.286   0.096  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.395  -0.410  -0.437  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.606   1.025   0.266  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.490   2.072  -0.206  1.00  0.00           C  
HETATM   23  N3  UNL     1      -1.813   3.237   0.426  1.00  0.00           N  
HETATM   24  C19 UNL     1      -1.211   4.443   0.481  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.243   5.455  -0.106  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.180   4.488  -0.846  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.272   3.398   0.206  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.653   1.098   0.770  1.00  0.00           C  
HETATM   29  H1  UNL     1       2.665   0.021  -1.127  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.772  -2.163  -0.491  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.228  -2.182  -0.080  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.464  -0.003   0.148  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.207   2.113  -0.052  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.733   2.041  -0.463  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.375  -2.154   1.256  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.265  -3.281  -0.533  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.906  -3.363   1.127  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.257  -4.253  -1.536  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.927  -3.867  -2.088  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.274  -5.918  -0.983  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.163  -5.500   0.393  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.437  -4.824   1.183  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.721  -4.082  -0.496  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.866  -3.037   1.668  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.090  -2.227   0.674  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.004   0.277  -0.759  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.555   2.654  -0.969  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.063   1.861  -1.144  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.972   4.883   1.492  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.307   4.577  -0.154  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.765   6.144  -0.786  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.876   5.881   0.688  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.169   4.904  -0.964  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.709   4.096  -1.765  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.844   3.675   1.052  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.608   2.450  -0.262  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.143   2.057   0.919  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   29
CONECT    4    5    5    9
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   34
CONECT   10   11   11   28
CONECT   11   12   35
CONECT   12   13   19   19
CONECT   13   14   36   37
CONECT   14   15   18
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   44   45
CONECT   19   20   21
CONECT   20   46
CONECT   21   22   28   28
CONECT   22   23   47   48
CONECT   23   24   27
CONECT   24   25   49   50
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   55   56
CONECT   28   57
END

HMDB0247889
     RDKit          3D
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6235   -0.0853    1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.0526    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.0286   -0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.0633   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.2631   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -1.2309   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -0.0462   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.1430   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    1.1330   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.0354    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.3019    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.4114    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -2.7794    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -2.8047   -0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -4.0318   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -5.1091   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -4.3105    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -3.0198    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2857    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -0.4097   -0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.0254    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    2.0721   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    3.2372    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    4.4428    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    5.4553   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    4.4880   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    3.3977    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.0976    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.0209   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -2.1633   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -2.1819   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0032    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.1135   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    2.0407   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.1545    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.2812   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -3.3631    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -4.2529   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -3.8674   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -5.9182   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -5.5003    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -4.8244    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -4.0816   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -3.0370    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -2.2274    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.2769   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.6538   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    1.8608   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    4.8831    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    4.5769   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    6.1437   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    5.8808    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    4.9041   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    4.0962   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    3.6751    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.4503   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    2.0565    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
  9  4  1  0
 28 10  1  0
 18 14  1  0
 27 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
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 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DuP 923	HMDB
DuP-923	HMDB
N-((3,5-Di-(pyrrolidinylmethyl)-4-hydroxy)benzoyl)aniline	HMDB

Chemical Formula

C₂₃H₂₉N₃O₂

Average Molecular Weight

379.504

Monoisotopic Molecular Weight

379.225977186

IUPAC Name

4-hydroxy-N-phenyl-3,5-bis[(pyrrolidin-1-yl)methyl]benzamide

Traditional Name

4-hydroxy-N-phenyl-3,5-bis(pyrrolidin-1-ylmethyl)benzamide

CAS Registry Number

Not Available

SMILES

OC1=C(CN2CCCC2)C=C(C=C1CN1CCCC1)C(=O)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H29N3O2/c27-22-19(16-25-10-4-5-11-25)14-18(15-20(22)17-26-12-6-7-13-26)23(28)24-21-8-2-1-3-9-21/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2,(H,24,28)

InChI Key

WFYDBDOXSCEPSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzamide
Benzoic acid or derivatives
Benzoyl
Benzylamine
Phenylmethylamine
Phenol
Aralkylamine
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.38	ALOGPS
logP	1.96	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.25	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.74 m³·mol⁻¹	ChemAxon
Polarizability	43.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.808	30932474
DeepCCS	[M-H]-	192.317	30932474
DeepCCS	[M-2H]-	226.649	30932474
DeepCCS	[M+Na]+	202.544	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide	OC1=C(CN2CCCC2)C=C(C=C1CN1CCCC1)C(=O)NC1=CC=CC=C1	3818.8	Standard polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide	OC1=C(CN2CCCC2)C=C(C=C1CN1CCCC1)C(=O)NC1=CC=CC=C1	3441.9	Standard non polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide	OC1=C(CN2CCCC2)C=C(C=C1CN1CCCC1)C(=O)NC1=CC=CC=C1	3614.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide,2TMS,isomer #1	C[Si](C)(C)OC1=C(CN2CCCC2)C=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)C=C1CN1CCCC1	3222.4	Semi standard non polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide,2TMS,isomer #1	C[Si](C)(C)OC1=C(CN2CCCC2)C=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)C=C1CN1CCCC1	3091.3	Standard non polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide,2TMS,isomer #1	C[Si](C)(C)OC1=C(CN2CCCC2)C=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)C=C1CN1CCCC1	4021.4	Standard polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CN2CCCC2)C=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1CN1CCCC1	3622.9	Semi standard non polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CN2CCCC2)C=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1CN1CCCC1	3455.2	Standard non polar	33892256
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CN2CCCC2)C=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1CN1CCCC1	4155.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n0-4094000000-2b2fc85face54f39824d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 10V, Positive-QTOF	splash10-053r-0019000000-42d6511aa94593de984a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 20V, Positive-QTOF	splash10-053f-0093000000-5cab4cf1dc1d191c7901	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 40V, Positive-QTOF	splash10-0006-0192000000-34d81b4103b9bb1e409f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 10V, Negative-QTOF	splash10-004i-0009000000-aebd8a78f0fa354a9417	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 20V, Negative-QTOF	splash10-056u-2749000000-35c8d671feef260855dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide 40V, Negative-QTOF	splash10-0006-3953000000-1b1f0f55d06f752e3f27	2021-10-12	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

128962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146196

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 4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide (HMDB0247889)

MOL for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

3D MOL for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

3D SDF for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

3D-SDF for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

PDB for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

3D PDB for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

SMILES for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

INCHI for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

Structure for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

3D Structure for HMDB0247889 (4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra