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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:53 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254931

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide

Description

N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide, also known as MS-28, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(4-methylpyridinyl))-n-(1-phenethyl-4-piperidinyl)-2-furamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 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

  Mrv1652309112116252D          

 29 32  0  0  0  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 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 N   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   -1.6500    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
    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -6.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  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
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

HMDB0254931
     RDKit          3D
N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.1465   -1.7340    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.6682    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -2.6091   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -2.5799   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.6010   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.6592   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.3600    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.7059   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    2.5545    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.2477   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.5736   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    2.5215   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    3.7337   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    3.5507   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.0788    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.5099    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    1.2121    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    0.6250    0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.4275    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.2308   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -0.4440   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.5676    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820   -1.7671    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -0.8267    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250    0.3120   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912    0.4985   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.2730   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    0.1364   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.7029    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -2.6107    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.8724    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -0.7718    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -3.4139   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -3.2976   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.5220   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    2.3368   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    4.7306   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -1.2008    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -0.3287    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.1520    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    2.3183    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.2059    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.2398    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.3934    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.3883   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.2166   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.3243    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -2.6738    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469   -0.9473    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5505    1.0547   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.3995   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -1.3369   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.2266   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.5348   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.1930   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    0.0748    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
  6 29  2  0
 29  2  1  0
 14 10  1  0
 28 15  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
M  END

  Mrv1652309112116252D          

 29 32  0  0  0  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 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 N   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   -1.6500    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
    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -6.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  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
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254931

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=NC=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O2/c1-19-9-13-25-23(18-19)27(24(28)22-8-5-17-29-22)21-11-15-26(16-12-21)14-10-20-6-3-2-4-7-20/h2-9,13,17-18,21H,10-12,14-16H2,1H3

> <INCHI_KEY>
NQCPDEKEHVGSIN-UHFFFAOYSA-N

> <FORMULA>
C24H27N3O2

> <MOLECULAR_WEIGHT>
389.499

> <EXACT_MASS>
389.210327121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.261276717750164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methylpyridin-2-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.919590276000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.509095324367328

> <JCHEM_POLAR_SURFACE_AREA>
49.580000000000005

> <JCHEM_REFRACTIVITY>
115.11480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methylpyridin-2-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254931
     RDKit          3D
N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.1465   -1.7340    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.6682    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -2.6091   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -2.5799   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.6010   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.6592   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.3600    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.7059   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    2.5545    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.2477   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.5736   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    2.5215   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    3.7337   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    3.5507   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.0788    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.5099    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    1.2121    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    0.6250    0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.4275    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.2308   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -0.4440   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.5676    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820   -1.7671    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -0.8267    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250    0.3120   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912    0.4985   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.2730   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    0.1364   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.7029    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -2.6107    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.8724    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -0.7718    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -3.4139   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -3.2976   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.5220   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    2.3368   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    4.7306   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -1.2008    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -0.3287    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.1520    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    2.3183    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.2059    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.2398    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.3934    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.3883   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.2166   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.3243    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -2.6738    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469   -0.9473    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5505    1.0547   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.3995   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -1.3369   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.2266   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.5348   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.1930   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    0.0748    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
  6 29  2  0
 29  2  1  0
 14 10  1  0
 28 15  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  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       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.580 -12.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104 -13.920   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564 -13.920   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.088 -12.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9   23                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0254931
HETATM    1  C1  UNL     1       6.147  -1.734   1.947  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.048  -1.668   0.949  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.042  -2.609  -0.053  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.069  -2.580  -1.040  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.157  -1.601  -0.960  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.119  -0.659  -0.002  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.118   0.360   0.031  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.452   1.706  -0.166  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.552   2.555   0.141  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.695   2.248  -0.675  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.765   1.574  -1.182  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.713   2.521  -1.532  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.185   3.734  -1.226  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.013   3.551  -0.730  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.740  -0.079   0.242  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.074   0.510   1.410  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.235   1.212   1.180  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.065   0.625   0.221  1.00  0.00           N  
HETATM   19  C14 UNL     1      -3.414   0.427   0.541  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.149  -0.231  -0.611  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.573  -0.444  -0.349  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.037  -1.568   0.265  1.00  0.00           C  
HETATM   23  C18 UNL     1      -7.382  -1.767   0.484  1.00  0.00           C  
HETATM   24  C19 UNL     1      -8.285  -0.827   0.083  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.825   0.312  -0.538  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.491   0.498  -0.749  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.533  -0.273  -0.721  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.070   0.136  -1.025  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.102  -0.703   0.982  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.988  -2.611   2.590  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.077  -1.872   1.328  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.254  -0.772   2.489  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.792  -3.414  -0.114  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.023  -3.298  -1.847  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.899   0.522  -1.330  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.668   2.337  -1.961  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.632   4.731  -1.355  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.776  -1.201   0.364  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.175  -0.329   2.141  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.763   1.152   2.034  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.048   2.318   0.997  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.804   1.206   2.160  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.596  -0.240   1.422  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.933   1.393   0.720  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.039   0.388  -1.538  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.700  -1.217  -0.861  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.347  -2.324   0.592  1.00  0.00           H  
HETATM   48  H19 UNL     1      -7.729  -2.674   0.979  1.00  0.00           H  
HETATM   49  H20 UNL     1      -9.347  -0.947   0.235  1.00  0.00           H  
HETATM   50  H21 UNL     1      -8.550   1.055  -0.859  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.163   1.400  -1.236  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.489  -1.337  -0.356  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.024  -0.227  -1.710  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.235  -0.535  -1.856  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.154   1.193  -1.305  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.060   0.075   1.764  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   33
CONECT    4    5    5   34
CONECT    5    6
CONECT    6    7   29   29
CONECT    7    8   15
CONECT    8    9    9   10
CONECT   10   11   11   14
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   15   16   28   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   27
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   22   26
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   51
CONECT   27   28   52   53
CONECT   28   54   55
CONECT   29   56
END

HMDB0254931
     RDKit          3D
N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.1465   -1.7340    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.6682    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -2.6091   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -2.5799   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.6010   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.6592   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.3600    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.7059   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    2.5545    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.2477   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.5736   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    2.5215   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    3.7337   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    3.5507   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.0788    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.5099    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    1.2121    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    0.6250    0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.4275    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.2308   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -0.4440   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.5676    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820   -1.7671    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -0.8267    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250    0.3120   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912    0.4985   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.2730   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    0.1364   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.7029    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -2.6107    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.8724    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -0.7718    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -3.4139   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -3.2976   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.5220   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    2.3368   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    4.7306   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -1.2008    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -0.3287    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.1520    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    2.3183    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.2059    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.2398    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.3934    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.3883   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.2166   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.3243    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -2.6738    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469   -0.9473    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5505    1.0547   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.3995   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -1.3369   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.2266   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.5348   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.1930   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    0.0748    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
  6 29  2  0
 29  2  1  0
 14 10  1  0
 28 15  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MS-28	HMDB

Chemical Formula

C₂₄H₂₇N₃O₂

Average Molecular Weight

389.499

Monoisotopic Molecular Weight

389.210327121

IUPAC Name

N-(4-methylpyridin-2-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide

Traditional Name

N-(4-methylpyridin-2-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=CC(=NC=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C24H27N3O2/c1-19-9-13-25-23(18-19)27(24(28)22-8-5-17-29-22)21-11-15-26(16-12-21)14-10-20-6-3-2-4-7-20/h2-9,13,17-18,21H,10-12,14-16H2,1H3

InChI Key

NQCPDEKEHVGSIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
2-heteroaryl carboxamide
Furoic acid or derivatives
Aralkylamine
Methylpyridine
Piperidine
Pyridine
Imidolactam
Heteroaromatic compound
Furan
Tertiary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen 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	3.66	ALOGPS
logP	3.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.11 m³·mol⁻¹	ChemAxon
Polarizability	43.26 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]+	189.076	30932474
DeepCCS	[M-H]-	186.718	30932474
DeepCCS	[M-2H]-	221.01	30932474
DeepCCS	[M+Na]+	196.127	30932474
AllCCS	[M+H]+	197.0	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	199.4	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide	CC1=CC(=NC=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C(=O)C1=CC=CO1	3995.7	Standard polar	33892256
N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide	CC1=CC(=NC=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C(=O)C1=CC=CO1	3128.5	Standard non polar	33892256
N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide	CC1=CC(=NC=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C(=O)C1=CC=CO1	3174.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9160000000-9d47d7f3eced0cacefb5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 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 - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 10V, Positive-QTOF	splash10-0006-0009000000-fa3e6ae4bcd385ecf003	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 20V, Positive-QTOF	splash10-0006-2019000000-f795fc00fb89b3854717	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 40V, Positive-QTOF	splash10-0a4i-4910000000-220b005cf70ef543bf8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 10V, Negative-QTOF	splash10-000i-0009000000-388a45a529aa142c0f75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 20V, Negative-QTOF	splash10-0079-1019000000-442b653fe4899a46a886	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide 40V, Negative-QTOF	splash10-014r-9334000000-095619e3546f25ca1d25	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

169305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

195216

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 N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide (HMDB0254931)

MOL for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

3D MOL for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

3D SDF for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

3D-SDF for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

PDB for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

3D PDB for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

SMILES for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

INCHI for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

Structure for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

3D Structure for HMDB0254931 (N-(2-(4-Methylpyridinyl))-N-(1-phenethyl-4-piperidinyl)-2-furamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra