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Showing metabocard for Norlorcainide (HMDB0257012)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:40:00 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0257012
Secondary Accession NumbersNone
Metabolite Identification
Common NameNorlorcainide
DescriptionN-(4-chlorophenyl)-2-phenyl-N-(piperidin-4-yl)acetamide belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on N-(4-chlorophenyl)-2-phenyl-N-(piperidin-4-yl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Norlorcainide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Norlorcainide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257012 (Norlorcainide)


  Mrv1652309112119402D          

 23 25  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    0.0000   -4.1250    0.0000 N   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.8579    0.0000    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257012 (Norlorcainide)

HMDB0257012
     RDKit          3D
PZXDYQVSAFZTBI-UHFFFAOYSA-N
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6129    1.2995   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.3486    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.7522    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.5324    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.1026   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -0.9507   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963   -0.2293    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    0.3391    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.1741    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.3676   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.4681   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    1.3281   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    2.4335   -2.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    3.6632   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    5.0175   -3.1024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    3.7823   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.7012   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.6837    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.5379   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.8750   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -2.6772    0.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.3541    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -0.3099    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -0.7848    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.7590    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -1.6597   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -1.3824   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -0.0991    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    0.9169    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.6282    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.3639   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    2.2849   -3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    4.7643   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.8230    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -1.3830    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.0908   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.6297   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -3.5862   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -3.2410    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -3.2487    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.3155    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.1115    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.6135    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -0.0212    2.1835 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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9  4  1  0
 17 11  1  0
 23 18  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
M  END
Download

3D SDF for HMDB0257012 (Norlorcainide)


  Mrv1652309112119402D          

 23 25  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    0.0000   -4.1250    0.0000 N   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.8579    0.0000    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257012

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)N(C1CCNCC1)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN2O/c20-16-6-8-17(9-7-16)22(18-10-12-21-13-11-18)19(23)14-15-4-2-1-3-5-15/h1-9,18,21H,10-14H2

> <INCHI_KEY>
PZXDYQVSAFZTBI-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN2O

> <MOLECULAR_WEIGHT>
328.84

> <EXACT_MASS>
328.134241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81579251586477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-2-phenyl-N-(piperidin-4-yl)acetamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.1571649376666664

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.027796197844557

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
93.72000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chlorophenyl)-2-phenyl-N-(piperidin-4-yl)acetamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0257012 (Norlorcainide)

HMDB0257012
     RDKit          3D
PZXDYQVSAFZTBI-UHFFFAOYSA-N
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6129    1.2995   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.3486    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.7522    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.5324    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.1026   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -0.9507   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963   -0.2293    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    0.3391    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.1741    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.3676   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.4681   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    1.3281   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    2.4335   -2.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    3.6632   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    5.0175   -3.1024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    3.7823   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.7012   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.6837    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.5379   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.8750   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -2.6772    0.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.3541    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -0.3099    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -0.7848    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.7590    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -1.6597   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -1.3824   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -0.0991    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    0.9169    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.6282    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.3639   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    2.2849   -3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    4.7643   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.8230    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -1.3830    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.0908   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.6297   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -3.5862   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -3.2410    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -3.2487    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.3155    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.1115    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.6135    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -0.0212    2.1835 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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9  4  1  0
 17 11  1  0
 23 18  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
M  END
Download

PDB for HMDB0257012 (Norlorcainide)

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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       5.335   0.000   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END
Download

3D PDB for HMDB0257012 (Norlorcainide)

COMPND    HMDB0257012
HETATM    1  O1  UNL     1       1.613   1.300  -0.242  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.915   0.349   0.181  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.568  -0.752   0.940  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.039  -0.532   0.882  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.730  -1.103  -0.200  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.092  -0.951  -0.327  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.796  -0.229   0.619  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.153   0.339   1.687  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.773   0.174   1.798  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.474   0.368  -0.097  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.007   1.468  -0.818  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.410   1.328  -2.130  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.902   2.434  -2.787  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.002   3.663  -2.174  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -2.630   5.017  -3.102  1.00  0.00          CL  
HETATM   16  C13 UNL     1      -1.594   3.782  -0.862  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.102   2.701  -0.186  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.304  -0.684   0.363  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.837  -1.538  -0.797  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.177  -2.875  -0.170  1.00  0.00           C  
HETATM   21  N2  UNL     1      -3.125  -2.677   0.856  1.00  0.00           N  
HETATM   22  C18 UNL     1      -3.612  -1.354   1.019  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.516  -0.310   1.141  1.00  0.00           C  
HETATM   24  H1  UNL     1       1.288  -0.785   2.011  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.320  -1.759   0.553  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.154  -1.660  -0.921  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.662  -1.382  -1.158  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.867  -0.099   0.540  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.675   0.917   2.459  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.278   0.628   2.647  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.351   0.364  -2.675  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.210   2.285  -3.831  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.688   4.764  -0.418  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.788   2.823   0.860  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.673  -1.383   0.987  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.776  -1.091  -1.148  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.127  -1.630  -1.606  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.490  -3.586  -0.962  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.218  -3.241   0.282  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.072  -3.249   1.700  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.182  -1.316   1.992  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.361  -1.112   0.241  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.989   0.614   0.669  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.307  -0.021   2.183  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   24   25
CONECT    4    5    5    9
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   30
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15   16
CONECT   16   17   17   33
CONECT   17   34
CONECT   18   19   23   35
CONECT   19   20   36   37
CONECT   20   21   38   39
CONECT   21   22   40
CONECT   22   23   41   42
CONECT   23   43   44
END
Download

SMILES for HMDB0257012 (Norlorcainide)

ClC1=CC=C(C=C1)N(C1CCNCC1)C(=O)CC1=CC=CC=C1
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INCHI for HMDB0257012 (Norlorcainide)

InChI=1S/C19H21ClN2O/c20-16-6-8-17(9-7-16)22(18-10-12-21-13-11-18)19(23)14-15-4-2-1-3-5-15/h1-9,18,21H,10-14H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC19H21ClN2O
Average Molecular Weight328.84
Monoisotopic Molecular Weight328.134241
IUPAC NameN-(4-chlorophenyl)-2-phenyl-N-(piperidin-4-yl)acetamide
Traditional NameN-(4-chlorophenyl)-2-phenyl-N-(piperidin-4-yl)acetamide
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(C=C1)N(C1CCNCC1)C(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C19H21ClN2O/c20-16-6-8-17(9-7-16)22(18-10-12-21-13-11-18)19(23)14-15-4-2-1-3-5-15/h1-9,18,21H,10-14H2
InChI KeyPZXDYQVSAFZTBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetamides
Direct ParentPhenylacetamides
Alternative Parents
Substituents
  • Phenylacetamide
  • Anilide
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Piperidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.31ALOGPS
logP3.16ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)10.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.34 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.72 m³·mol⁻¹ChemAxon
Polarizability35.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.70430932474
DeepCCS[M-H]-173.34630932474
DeepCCS[M-2H]-206.94230932474
DeepCCS[M+Na]+182.16930932474
AllCCS[M+H]+177.432859911
AllCCS[M+H-H2O]+174.332859911
AllCCS[M+NH4]+180.232859911
AllCCS[M+Na]+181.132859911
AllCCS[M-H]-178.632859911
AllCCS[M+Na-2H]-178.432859911
AllCCS[M+HCOO]-178.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PZXDYQVSAFZTBI-UHFFFAOYSA-NClC1=CC=C(C=C1)N(C1CCNCC1)C(=O)CC1=CC=CC=C13812.8Standard polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-NClC1=CC=C(C=C1)N(C1CCNCC1)C(=O)CC1=CC=CC=C12765.7Standard non polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-NClC1=CC=C(C=C1)N(C1CCNCC1)C(=O)CC1=CC=CC=C12688.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PZXDYQVSAFZTBI-UHFFFAOYSA-N,1TMS,isomer #1C[Si](C)(C)N1CCC(N(C(=O)CC2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC12833.5Semi standard non polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-N,1TMS,isomer #1C[Si](C)(C)N1CCC(N(C(=O)CC2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC12619.9Standard non polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-N,1TMS,isomer #1C[Si](C)(C)N1CCC(N(C(=O)CC2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC13544.1Standard polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-N,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)CC2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC13086.0Semi standard non polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-N,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)CC2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC12797.9Standard non polar33892256
PZXDYQVSAFZTBI-UHFFFAOYSA-N,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)CC2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC13657.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Norlorcainide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9240000000-a08a476d09eaf5f8f8402021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Norlorcainide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID142431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162188
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]