Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:45 UTC

Update Date

2021-09-26 22:52:09 UTC

HMDB ID

HMDB0244419

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-

Description

Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-, also known as butyr-fentanyl or N-(1-phenylethyl)-4-piperidinyl)-N-phenylbutyramide, belongs to the class of organic compounds known as fentanyls. Fentanyls are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton. Based on a literature review very few articles have been published on Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanamide, n-phenyl-n-[1-(2-phenylethyl)-4-piperidinyl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 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


  Mrv1572010141516542D          

 26 28  0  0  0  0            999 V2000
   -1.7862    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0244419
     RDKit          3D
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-
 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.8390    3.2168   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    2.5853   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    1.1034   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    0.8063    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.8368   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -0.4943    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.6774    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -2.5980   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -3.7213   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -3.9474    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -3.0088    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.8620    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.6318    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.0091   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.5509   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.0292    0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.3617    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.5516   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.8140   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.4659   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.1550   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -0.5118    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    0.7838    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    1.4398    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.2588    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.0101    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    3.7931   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    2.4281   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    3.8893   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852    2.8089   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    3.0858    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.6045    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.7258   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -2.3666   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -4.4222   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -4.8521    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -3.1903    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -1.1131    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.7187    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.0908   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -0.1782   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.3789   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.6620   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.6905    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    2.1192   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.2216   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    2.6228   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.9582   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -2.1609   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -1.0330    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.2888    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    2.4552    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.3200    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.3458    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.4766    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.0861    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 12  7  1  0
 26 13  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END


  Mrv1572010141516542D          

 26 28  0  0  0  0            999 V2000
   -1.7862    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244419

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3

> <INCHI_KEY>
QQOMYEQLWQJRKK-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O

> <MOLECULAR_WEIGHT>
350.506

> <EXACT_MASS>
350.235813594

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.032659814113224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.2600672133333335

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.767606300482685

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
108.08350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244419
     RDKit          3D
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-
 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.8390    3.2168   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    2.5853   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    1.1034   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    0.8063    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.8368   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -0.4943    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.6774    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -2.5980   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -3.7213   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -3.9474    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -3.0088    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.8620    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.6318    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.0091   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.5509   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.0292    0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.3617    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.5516   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.8140   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.4659   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.1550   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -0.5118    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    0.7838    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    1.4398    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.2588    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.0101    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    3.7931   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    2.4281   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    3.8893   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852    2.8089   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    3.0858    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.6045    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.7258   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -2.3666   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -4.4222   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -4.8521    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -3.1903    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -1.1131    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.7187    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.0908   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -0.1782   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.3789   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.6620   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.6905    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    2.1192   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.2216   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    2.6228   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.9582   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -2.1609   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -1.0330    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.2888    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    2.4552    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.3200    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.3458    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.4766    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.0861    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 12  7  1  0
 26 13  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 14-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-OCT-15         0                                  
HETATM    1  O   UNK     0      -3.334   3.465   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      -0.667  -1.155   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -0.667   3.465   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.667   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667   4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001   5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.667   5.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001   3.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.334   6.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667  -5.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334  -5.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.001   6.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334   4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.334   8.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.334   5.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.001  -8.085   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2    7    8    9                                                  
CONECT    3    4   11   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    2    5                                                       
CONECT    8    2    6                                                       
CONECT    9    2   10                                                       
CONECT   10    9   14                                                       
CONECT   11    3   15   16                                                  
CONECT   12    1    3   13                                                  
CONECT   13   12   17                                                       
CONECT   14   10   18   19                                                  
CONECT   15   11   20                                                       
CONECT   16   11   21                                                       
CONECT   17   13   22                                                       
CONECT   18   14   24                                                       
CONECT   19   14   25                                                       
CONECT   20   15   23                                                       
CONECT   21   16   23                                                       
CONECT   22   17                                                            
CONECT   23   20   21                                                       
CONECT   24   18   26                                                       
CONECT   25   19   26                                                       
CONECT   26   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0244419
HETATM    1  C1  UNL     1      -3.839   3.217  -1.271  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.509   2.585  -0.052  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.225   1.103  -0.046  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.792   0.806   0.012  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.027   1.837  -0.027  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.229  -0.494   0.105  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.013  -1.677   0.163  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.999  -2.598  -0.867  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.752  -3.721  -0.773  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.531  -3.947   0.343  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.536  -3.009   1.377  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.786  -1.862   1.316  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.809  -0.632   0.146  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.098  -0.009  -1.019  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.316  -0.551  -0.988  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.944   0.029   0.170  1.00  0.00           N  
HETATM   17  C14 UNL     1       2.405   1.362   0.010  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.566   1.552  -0.909  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.787   0.814  -0.468  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.061  -0.466  -0.874  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.195  -1.155  -0.467  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.059  -0.512   0.375  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.798   0.784   0.798  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.679   1.440   0.384  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.271  -0.259   1.378  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.196  -0.010   1.395  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.945   3.793  -0.913  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.444   2.428  -1.946  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.537   3.889  -1.817  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.585   2.809  -0.130  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.147   3.086   0.887  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.856   0.605   0.695  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.586   0.726  -1.049  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.359  -2.367  -1.732  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.709  -4.422  -1.611  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.122  -4.852   0.392  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.144  -3.190   2.242  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.762  -1.113   2.094  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.506  -1.719   0.212  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.003   1.091  -0.905  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.590  -0.178  -1.993  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.862  -0.379  -1.907  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.257  -1.662  -0.798  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.770   1.690   1.031  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.611   2.119  -0.214  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.360   1.222  -1.950  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.844   2.623  -0.934  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.349  -0.958  -1.551  1.00  0.00           H  
HETATM   49  H23 UNL     1       6.356  -2.161  -0.824  1.00  0.00           H  
HETATM   50  H24 UNL     1       7.954  -1.033   0.706  1.00  0.00           H  
HETATM   51  H25 UNL     1       7.490   1.289   1.469  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.453   2.455   0.701  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.774   0.320   2.197  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.435  -1.346   1.634  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.614  -0.477   2.313  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.345   1.086   1.377  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5    5    6
CONECT    6    7   13
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   26   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   25
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   20   24
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   52
CONECT   25   26   53   54
CONECT   26   55   56
END

HMDB0244419
     RDKit          3D
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-
 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.8390    3.2168   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    2.5853   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    1.1034   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    0.8063    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.8368   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -0.4943    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.6774    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -2.5980   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -3.7213   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -3.9474    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -3.0088    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.8620    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.6318    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.0091   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.5509   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.0292    0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.3617    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.5516   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.8140   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.4659   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.1550   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -0.5118    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    0.7838    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    1.4398    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.2588    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.0101    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    3.7931   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    2.4281   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    3.8893   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852    2.8089   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    3.0858    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.6045    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.7258   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -2.3666   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -4.4222   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -4.8521    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -3.1903    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -1.1131    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.7187    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.0908   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -0.1782   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.3789   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.6620   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.6905    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    2.1192   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.2216   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    2.6228   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.9582   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -2.1609   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -1.0330    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.2888    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    2.4552    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.3200    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.3458    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.4766    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.0861    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 12  7  1  0
 26 13  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyr-fentanyl	HMDB
Butyrfentanyl	HMDB
Butyryl-fentanyl	HMDB
N-(1-Phenylethyl)-4-piperidinyl)-N-phenylbutyramide	HMDB

Chemical Formula

C₂₃H₃₀N₂O

Average Molecular Weight

350.506

Monoisotopic Molecular Weight

350.235813594

IUPAC Name

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

Traditional Name

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3

InChI Key

QQOMYEQLWQJRKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fentanyls. Fentanyls are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Fentanyls

Direct Parent

Fentanyls

Alternative Parents

Substituents

Fentanyl
Phenethylamine
Anilide
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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	4.44	ALOGPS
logP	4.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.08 m³·mol⁻¹	ChemAxon
Polarizability	42.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.533	30932474
DeepCCS	[M-H]-	183.142	30932474
DeepCCS	[M-2H]-	217.592	30932474
DeepCCS	[M+Na]+	193.569	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-	CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	3788.8	Standard polar	33892256
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-	CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	2892.2	Standard non polar	33892256
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-	CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	2851.7	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 - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6930000000-4a2a2d15f2408c8d8496	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 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 - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 10V, Positive-QTOF	splash10-0udi-1139000000-ef96dd838f848c86505a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 20V, Positive-QTOF	splash10-0a4r-5943000000-79a81e21942143014044	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 40V, Positive-QTOF	splash10-052f-7900000000-b76ff664ab2325eb966a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 10V, Negative-QTOF	splash10-0002-0009000000-1dd8159c70ded314ea7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 20V, Negative-QTOF	splash10-002b-4498000000-741c34a875ebebe4e436	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 40V, Negative-QTOF	splash10-00b9-5930000000-19f123b2c4b3fdd3fe91	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 10V, Positive-QTOF	splash10-0udi-0009000000-168e1643f795ad71e43a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 20V, Positive-QTOF	splash10-0udi-0219000000-04d8256d61c4d2fc6573	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 40V, Positive-QTOF	splash10-0a4i-0910000000-e9a32c01d99e62b054a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 10V, Negative-QTOF	splash10-0002-0009000000-b491086f38cc94d5db51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 20V, Negative-QTOF	splash10-0002-1039000000-575b92843b10d323d5bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- 40V, Negative-QTOF	splash10-004i-3940000000-e709d7237a1abe7ed213	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

DB09173

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

539764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Butyrfentanyl

METLIN ID

Not Available

PubChem Compound

621174

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 Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- (HMDB0244419)

MOL for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

3D MOL for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

3D SDF for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

3D-SDF for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

PDB for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

3D PDB for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

SMILES for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

INCHI for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

Structure for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

3D Structure for HMDB0244419 (Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra