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CHEBI:4639 - diphenoxylate

ChEBI IDCHEBI:4639
ChEBI Namediphenoxylate
Stars
DefinitionA piperidinecarboxylate ester that is the ethyl ester of difenoxin.
Last Modified22 February 2017
DownloadsMolfile
FormulaC30H32N2O2
Net Charge0
Average Mass452.598
Monoisotopic Mass452.24638
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
InChIKeyHYPPXZBJBPSRLK-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
antidiarrhoeal drug  Any drug found useful in the symptomatic treatment of diarrhoea.
ChEBI Ontology
Outgoing Relation(s)
diphenoxylate (CHEBI:4639) has functional parent difenoxin (CHEBI:4534)
diphenoxylate (CHEBI:4639) has role antidiarrhoeal drug (CHEBI:55323)
diphenoxylate (CHEBI:4639) is a ethyl ester (CHEBI:23990)
diphenoxylate (CHEBI:4639) is a nitrile (CHEBI:18379)
diphenoxylate (CHEBI:4639) is a piperidinecarboxylate ester (CHEBI:48630)
diphenoxylate (CHEBI:4639) is a tertiary amine (CHEBI:32876)
Incoming Relation(s)
diphenoxylate hydrochloride (CHEBI:59784) has part diphenoxylate (CHEBI:4639)
IUPAC Name 
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
INNs  Source
diphenoxylatumChemIDplus
diphenoxylateChemIDplus
difenoxilatoChemIDplus
Synonyms  Source
2,2-diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrileChemIDplus
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotateChemIDplus
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylateNIST Chemistry WebBook
1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl esterNIST Chemistry WebBook
4-ethoxycarbonyl-α,α,4-triphenyl-1-piperidinebutyronitrileChEBI
Manual XrefsDatabases
C07872KEGG COMPOUND
DB01081DrugBank
D07861KEGG DRUG
US2898340Patent
DiphenoxylateWikipedia
HMDB0015213HMDB
LSM-5534LINCS
918DrugCentral
Registry NumbersSources
Reaxys:503374Reaxys
CAS:915-30-0KEGG COMPOUND
CAS:915-30-0ChemIDplus
CAS:915-30-0NIST Chemistry WebBook