[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C18H21N3O4 MolecularWeight: 343.37704

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

InChI

InChI=1S/C18H21N3O4/c19-10-9-16(22)20-15-7-5-14(6-8-15)18(24)25-13-17(23)21-11-3-1-2-4-12-21/h5-8H,1-4,9,11-13H2,(H,20,22)