[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C21H22N4O5 MolecularWeight: 410.42318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5/c1-15-5-8-17(9-6-15)24(12-4-11-22)20(26)14-30-21(27)16-7-10-18(23(2)3)19(13-16)25(28)29/h5-10,13H,4,12,14H2,1-3H3