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difenoxin

PropertiesImage
MNX_IDMNXM50625 Image of MNXM50625
referencechebi:4534
formulaC28H28N2O2
global charge0
mol weight424.544
InChIKeyUFIVBRCCIRTJTN-UHFFFAOYSA-N
InChIInChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
SMILESN#CC(CCN1CCC(C(=O)O)(C2=CC=CC=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32) Image of MNXM50625
SMILES (mnx)[CH:1]1=[CH:4][CH:10]=[C:23]([C:27]2([C:26](=[O:31])[OH:32])[CH2:16][CH2:19][N:30]([CH2:21][CH2:18][C:28]([C:22]#[N:29])([C:24]3=[CH:12][CH:6]=[CH:2][CH:7]=[CH:13]3)[C:25]3=[CH:14][CH:8]=[CH:3][CH:9]=[CH:15]3)[CH2:20][CH2:17]2)[CH:11]=[CH:5]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:4534
chebi:4534
UFIVBRCCIRTJTN-UHFFFAOYSA-N 		difenoxin
1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
Difenoxin
difenoxina
difenoxinum
diphenoxilic acid
diphenoxylic acid

seed.compound:cpd04938
seedM:cpd04938
kegg.compound:C07871
keggC:C07871
UFIVBRCCIRTJTN-UHFFFAOYSA-N 		Difenoxin

kegg.drug:D03809
keggD:D03809
UFIVBRCCIRTJTN-UHFFFAOYSA-N 		Difenoxin (USAN/INN)
hmdb:HMDB0251256
UFIVBRCCIRTJTN-UHFFFAOYSA-N 		Difenoxin
1-(3-Cyano-3,3-diphenylpropyl)-4-phenylisonipecotate
1-(3-Cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
Difenoxin hydrochloride
Difenoxin hydrochloride, 14C-labeled
Difenoxina
Difenoxinum
Diphenoxilate
Diphenoxilic acid
Diphenoxylate
Diphenoxylic acid
difenoxin

keggC:M_C07871
keggD:M_D03809
seedM:M_cpd04938 		secondary/obsolete/fantasy identifier