[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-cyanobenzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-cyanobenzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 3-cyanobenzoate CAS Name: 3-cyanobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-cyanobenzoate Traditional Name: 3-cyanobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C21H19N3O3 MolecularWeight: 361.39386

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=CC=CC(=C2)C#N)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=CC=CC(=C2)C#N)C

InChI

InChI=1S/C21H19N3O3/c1-15-9-16(2)11-19(10-15)24(8-4-7-22)20(25)14-27-21(26)18-6-3-5-17(12-18)13-23/h3,5-6,9-12H,4,8,14H2,1-2H3