Marvin  11051015192D          

 25 27  0  0  0  0            999 V2000
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    9.5234   -4.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -6.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234   -5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234   -3.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0944   -6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5234   -8.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234   -9.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2378   -4.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -4.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8088   -9.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -4.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2378  -10.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088  -10.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234  -10.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523   -4.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  2  0  0  0  0
 14  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11  3  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <ID>
CHEBI:119915

> <NAME>
fentanyl

> <DEFINITION>
A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:310077; CHEBI:5012

> <SYNONYM>
phentanyl; N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide; N-phenethyl-4-(N-propionylanilino)piperidine; N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide; N-(1-phenethyl-piperidin-4-yl)-N-phenyl-propionamide; N-(1-phenethyl-4-piperidyl)propionanilide; N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide; 1-phenethyl-4-N-propionylanilinopiperidine; 1-phenethyl-4-(N-phenylpropionamido)piperidine

> <IUPAC_NAME>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <INN>
fentanylum; fentanyl; fentanyl; fentanilo

> <BRAND_NAME>
Duragesic

> <FORMULA>
C22H28N2O

> <MASS>
336.47050

> <MONOISOTOPIC_MASS>
336.22016

> <CHARGE>
0

> <SMILES>
CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1

> <INCHI>
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

> <INCHIKEY>
PJMPHNIQZUBGLI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
437-38-7

> <REAXYS_REGISTRY_NUMBER>
494484

> <CHEMIDPLUS>
437-38-7

> <DRUGBANK_ACCESSION>
DB00813

> <KEGG_DRUG_ACCESSION>
D00320

> <WIKIPEDIA_ACCESSION>
Fentanyl

> <PUBMED_CITATION>
10987438; 11585443; 14698188; 16621415; 18462178; 18728103; 30176422; 30305277; 10669565

$$$$