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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:19 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251478

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Disobutamide

Description

Disobutamide belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review a significant number of articles have been published on Disobutamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Disobutamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Disobutamide 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

  Mrv1652309112110502D          

 28 29  0  0  0  0            999 V2000
   -2.8875    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    4.2355    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0251478
     RDKit          3D
Disobutamide
 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.6370   -2.1994   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -0.8903   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -0.8194   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.7207    0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.6348    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.6023   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.6722   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.4656   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5566   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.8065   -0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.5712   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -0.5207    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.9194    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -2.8034   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -2.2626   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.6333    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    1.4788    2.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.0858    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    2.0239   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    2.9388   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    4.1823   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    4.5359   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.6554   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.3967   -2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.3659   -3.2541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.4579    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.8838    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.5673    3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -2.8622   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -2.6915   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.9588   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.0696   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    0.1822   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.8365    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -1.6329   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.6265    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.5885    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.4912    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.6194   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -1.3846   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.6493   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.3916   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.3424   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.2972   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.4282   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -0.2505   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.1511    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -2.3350    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.9305    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -3.1370   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -3.7584    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.4228    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -2.8031   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.3137    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    2.2283    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    2.7245    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    4.8771    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    5.5166   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.9608   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -1.2313    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    1.6208    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.8412    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    1.3215    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.2990    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.5971    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -1.5511    3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 15 10  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

  Mrv1652309112110502D          

 28 29  0  0  0  0            999 V2000
   -2.8875    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    4.2355    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251478

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)C1=CC=CC=C1Cl)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)

> <INCHI_KEY>
YKFWMDHZMQLWBO-UHFFFAOYSA-N

> <FORMULA>
C23H38ClN3O

> <MOLECULAR_WEIGHT>
408.03

> <EXACT_MASS>
407.2703406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.09026450644063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(propan-2-yl)amino]-2-(2-chlorophenyl)-2-[2-(piperidin-1-yl)ethyl]butanamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.337502004000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.388171168421895

> <JCHEM_PKA_STRONGEST_BASIC>
10.472191427297691

> <JCHEM_POLAR_SURFACE_AREA>
49.57

> <JCHEM_REFRACTIVITY>
120.05790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-4-(diisopropylamino)-2-[2-(piperidin-1-yl)ethyl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251478
     RDKit          3D
Disobutamide
 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.6370   -2.1994   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -0.8903   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -0.8194   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.7207    0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.6348    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.6023   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.6722   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.4656   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5566   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.8065   -0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.5712   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -0.5207    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.9194    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -2.8034   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -2.2626   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.6333    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    1.4788    2.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.0858    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    2.0239   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    2.9388   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    4.1823   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    4.5359   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.6554   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.3967   -2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.3659   -3.2541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.4579    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.8838    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.5673    3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -2.8622   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -2.6915   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.9588   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.0696   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    0.1822   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.8365    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -1.6329   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.6265    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.5885    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.4912    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.6194   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -1.3846   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.6493   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.3916   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.3424   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.2972   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.4282   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -0.2505   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.1511    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -2.3350    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.9305    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -3.1370   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -3.7584    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.4228    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -2.8031   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.3137    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    2.2283    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    2.7245    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    4.8771    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    5.5166   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.9608   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -1.2313    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    1.6208    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.8412    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    1.3215    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.2990    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.5971    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -1.5511    3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 15 10  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  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      -5.390   7.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   6.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724   5.596   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.056   5.596   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.056   4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390   3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.390   1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.056  -2.104   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.723  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.056  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.390  -4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.390  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.930   1.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.700   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.240   0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.010   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.240   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.700   3.080   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -6.930   4.414   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -3.850   1.746   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.080   0.413   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -3.080   3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.723   6.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.389   5.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.723   7.906   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16   23                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    4   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0251478
HETATM    1  C1  UNL     1      -3.637  -2.199  -1.260  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.944  -0.890  -0.531  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.432  -0.819  -0.324  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.217  -0.721   0.639  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.779  -0.635   0.514  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.316   0.602  -0.169  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.223   0.672  -0.318  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.708  -0.466  -1.115  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.118  -0.557  -1.444  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.099  -0.807  -0.420  1.00  0.00           N  
HETATM   11  C9  UNL     1       4.432  -0.571  -1.025  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.416  -0.521   0.117  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.470  -1.919   0.730  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.536  -2.803  -0.031  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.144  -2.263  -0.149  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.710   0.633   1.080  1.00  0.00           C  
HETATM   17  N3  UNL     1       0.104   1.479   2.084  1.00  0.00           N  
HETATM   18  O1  UNL     1       1.629  -0.086   1.520  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.587   2.024  -0.868  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.286   2.939  -0.101  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.650   4.182  -0.577  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.313   4.536  -1.860  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.623   3.655  -2.648  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.260   2.397  -2.150  1.00  0.00           C  
HETATM   25 CL1  UNL     1      -0.619   1.366  -3.254  1.00  0.00          CL  
HETATM   26  C21 UNL     1      -3.754  -0.458   1.886  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.451   0.884   1.931  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.772  -0.567   3.047  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.543  -2.862  -1.187  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.731  -2.692  -0.929  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.546  -1.959  -2.335  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.625  -0.070  -1.260  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.778   0.182  -0.721  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.680  -0.836   0.716  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.939  -1.633  -0.912  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.291  -0.626   1.531  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.437  -1.589   0.072  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.691   1.491   0.350  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.780   0.619  -1.175  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.499  -1.385  -0.424  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.120  -0.649  -2.054  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.312  -1.392  -2.210  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.510   0.342  -2.011  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.661  -1.297  -1.801  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.374   0.428  -1.479  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.433  -0.251  -0.229  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.006   0.151   0.889  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.493  -2.335   0.608  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.220  -1.931   1.800  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.946  -3.137  -1.009  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.433  -3.758   0.570  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.645  -2.423   0.816  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.648  -2.803  -0.987  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.308   1.314   3.067  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.521   2.228   1.768  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.614   2.724   0.931  1.00  0.00           H  
HETATM   57  H29 UNL     1       2.204   4.877   0.072  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.607   5.517  -2.217  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.373   3.961  -3.650  1.00  0.00           H  
HETATM   60  H32 UNL     1      -4.547  -1.231   2.159  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.840   1.621   2.521  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.484   0.841   2.337  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.506   1.322   0.915  1.00  0.00           H  
HETATM   64  H36 UNL     1      -2.133   0.299   3.178  1.00  0.00           H  
HETATM   65  H37 UNL     1      -3.411  -0.597   3.983  1.00  0.00           H  
HETATM   66  H38 UNL     1      -2.309  -1.551   3.004  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   26
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   16   19
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   15
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   52   53
CONECT   16   17   18   18
CONECT   17   54   55
CONECT   19   20   20   24
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   58
CONECT   23   24   24   59
CONECT   24   25
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   64   65   66
END

HMDB0251478
     RDKit          3D
Disobutamide
 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.6370   -2.1994   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -0.8903   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -0.8194   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.7207    0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.6348    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.6023   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.6722   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.4656   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5566   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.8065   -0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.5712   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -0.5207    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.9194    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -2.8034   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -2.2626   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.6333    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    1.4788    2.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.0858    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    2.0239   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    2.9388   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    4.1823   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    4.5359   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.6554   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.3967   -2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.3659   -3.2541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.4579    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.8838    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.5673    3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -2.8622   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -2.6915   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.9588   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.0696   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    0.1822   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -0.8365    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -1.6329   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.6265    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.5885    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.4912    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.6194   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -1.3846   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.6493   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.3916   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.3424   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.2972   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.4282   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -0.2505   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.1511    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -2.3350    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.9305    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -3.1370   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -3.7584    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.4228    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -2.8031   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.3137    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    2.2283    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    2.7245    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    4.8771    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    5.5166   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.9608   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -1.2313    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    1.6208    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.8412    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    1.3215    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.2990    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.5971    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -1.5511    3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
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  7 16  1  0
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  4 26  1  0
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  1 30  1  0
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 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[Bis(propan-2-yl)amino]-2-(2-chlorophenyl)-2-[2-(piperidin-1-yl)ethyl]butanimidate	HMDB
alpha-(2-Bis(1-methylethyl)amino)-alpha-(2-chlorophenyl)-1-piperidinebutanamide	HMDB

Chemical Formula

C₂₃H₃₈ClN₃O

Average Molecular Weight

408.03

Monoisotopic Molecular Weight

407.2703406

IUPAC Name

4-[bis(propan-2-yl)amino]-2-(2-chlorophenyl)-2-[2-(piperidin-1-yl)ethyl]butanamide

Traditional Name

2-(2-chlorophenyl)-4-(diisopropylamino)-2-[2-(piperidin-1-yl)ethyl]butanamide

CAS Registry Number

Not Available

SMILES

CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)C1=CC=CC=C1Cl)C(C)C

InChI Identifier

InChI=1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)

InChI Key

YKFWMDHZMQLWBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
Fatty amide
Fatty acyl
Piperidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
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	4.7	ALOGPS
logP	4.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	16.39	ChemAxon
pKa (Strongest Basic)	10.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	120.06 m³·mol⁻¹	ChemAxon
Polarizability	47.09 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
DeepCCS	[M+H]+	195.584	30932474
DeepCCS	[M-H]-	193.103	30932474
DeepCCS	[M-2H]-	227.296	30932474
DeepCCS	[M+Na]+	202.649	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Disobutamide	CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)C1=CC=CC=C1Cl)C(C)C	3179.3	Standard polar	33892256
Disobutamide	CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)C1=CC=CC=C1Cl)C(C)C	2911.1	Standard non polar	33892256
Disobutamide	CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)C1=CC=CC=C1Cl)C(C)C	2942.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Disobutamide,1TMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N[Si](C)(C)C)C1=CC=CC=C1Cl)C(C)C	2913.0	Semi standard non polar	33892256
Disobutamide,1TMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N[Si](C)(C)C)C1=CC=CC=C1Cl)C(C)C	2894.6	Standard non polar	33892256
Disobutamide,1TMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N[Si](C)(C)C)C1=CC=CC=C1Cl)C(C)C	3546.0	Standard polar	33892256
Disobutamide,2TMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1Cl)C(C)C	3041.0	Semi standard non polar	33892256
Disobutamide,2TMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1Cl)C(C)C	2995.8	Standard non polar	33892256
Disobutamide,2TMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1Cl)C(C)C	3379.1	Standard polar	33892256
Disobutamide,1TBDMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl)C(C)C	3135.6	Semi standard non polar	33892256
Disobutamide,1TBDMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl)C(C)C	3112.4	Standard non polar	33892256
Disobutamide,1TBDMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl)C(C)C	3609.1	Standard polar	33892256
Disobutamide,2TBDMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl)C(C)C	3472.2	Semi standard non polar	33892256
Disobutamide,2TBDMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl)C(C)C	3353.4	Standard non polar	33892256
Disobutamide,2TBDMS,isomer #1	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl)C(C)C	3478.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Disobutamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vn-9224000000-835e02dc4964be0e0eca	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Disobutamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Disobutamide 10V, Negative-QTOF	splash10-0a4i-0000900000-a382324c206242d537d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disobutamide 20V, Negative-QTOF	splash10-0a4i-1265900000-40080ffb486e39439115	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disobutamide 40V, Negative-QTOF	splash10-001i-9710000000-a0b93a5ec4b403d8db1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disobutamide 10V, Positive-QTOF	splash10-0a4i-0003900000-03f8759f64ee9a955cd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disobutamide 20V, Positive-QTOF	splash10-0rr1-9637300000-ad804a2fcd90e263fc29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disobutamide 40V, Positive-QTOF	splash10-0002-9320000000-1787a99527536bd258e4	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

61837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68566

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 Disobutamide (HMDB0251478)

MOL for HMDB0251478 (Disobutamide)

3D MOL for HMDB0251478 (Disobutamide)

3D SDF for HMDB0251478 (Disobutamide)

3D-SDF for HMDB0251478 (Disobutamide)

PDB for HMDB0251478 (Disobutamide)

3D PDB for HMDB0251478 (Disobutamide)

SMILES for HMDB0251478 (Disobutamide)

INCHI for HMDB0251478 (Disobutamide)

Structure for HMDB0251478 (Disobutamide)

3D Structure for HMDB0251478 (Disobutamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra