[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C21H22N4O5 MolecularWeight: 410.42318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O5/c1-15(20(26)24(13-7-12-22)17-8-5-4-6-9-17)30-21(27)16-10-11-18(23(2)3)19(14-16)25(28)29/h4-6,8-11,14-15H,7,13H2,1-3H3