Compound: DIPHENOXYLATE
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC1
InChIKey: HYPPXZBJBPSRLK-UHFFFAOYSA-N
Synonyms: DIPHENOXYLATE, Difenoxilato, 915-30-0, Diphenoxylatum, Difenossilato, ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate, R-1132, 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate, 2,2-Diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate, Isonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, IDS-ND-016, 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester, CHEBI:4639, 73312P173G, DTXSID8022951, 4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile, RefChem:588812, DTXCID902951, A07DA01, 213-020-1, Difenossilato [DCIT], Difenoxilato [INN-Spanish], Diphenoxylatum [INN-Latin], DEA No. 9170, Diphenoxylate (INN), Difenoxilato [Spanish], Diphenoxalate, Diphenoxylatum [Latin], DIPHENOXYLATE [INN], Diphenoxylate [INN:BAN], HSDB 3067, NCGC00167963-01, NCGC00167963-02, NIH 7562, EINECS 213-020-1, BRN 0503374, co-phenotrope, UNII-73312P173G, DIPHENOXYLATE [MI], DIPHENOXYLATE [HSDB], SCHEMBL42940, DIPHENOXYLATE [VANDF], 5-22-02-00487 (Beilstein Handbook Reference), DIPHENOXYLATE [WHO-DD], GTPL7164, CHEMBL1201294, BDBM50401672, AKOS005065925, DB01081, DB-057259, NS00002103, C07872, D07861, AB00698456-07, L001046, Q416431, Ethyl-1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate #, 1-(3-CYANO-3,3-DIPHENYLPROPYL)-4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER, Diphenoxylate; Diphenoxylate hydrochloride; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
Theoretical properties:
molecular_formula: C30H32N2O2
molecular_weight: 452.6 g/mol
exact_mass: 452.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 34
topological_polar_surface_area: 53.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 220.5-222
Descriptions:
pubchem: Diphenoxylate is a piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has a role as an antidiarrhoeal drug. It is a nitrile, an ethyl ester, a tertiary amine and a piperidinecarboxylate ester. It is functionally related to a difenoxin.
chebi: A piperidinecarboxylate ester that is the ethyl ester of difenoxin.
chembl: DIPHENOXYLATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Diphenoxylate is a centrally active opioid drug of the phenylpiperidine series that is used as a combination drug with atropine for the treatment of diarrhea. Diphenoxylate is an opioid and acts by slowing intestinal contractions; the atropine is present to prevent drug abuse and overdose.  It should not be given to children due to the risk that they will stop breathing and should not be used in people with Clostridioides difficile infection.