[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(3-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3-methylpiperidino)-3-nitro-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C18H22N4O5 MolecularWeight: 374.39108

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCCC#N)[N+](=O)[O-]

Isomeric SMILES

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCCC#N)[N+](=O)[O-]

InChI

InChI=1S/C18H22N4O5/c1-13-4-2-9-21(11-13)15-6-5-14(10-16(15)22(25)26)18(24)27-12-17(23)20-8-3-7-19/h5-6,10,13H,2-4,8-9,11-12H2,1H3,(H,20,23)