[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-azanyl-4-chloranyl-benzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-azanyl-4-chloranyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 3-amino-4-chloro-benzoate CAS Name: 3-amino-4-chlorobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate Traditional Name: 3-amino-4-chloro-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C20H20ClN3O3 MolecularWeight: 385.8441

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN3O3/c1-13-8-14(2)10-16(9-13)24(7-3-6-22)19(25)12-27-20(26)15-4-5-17(21)18(23)11-15/h4-5,8-11H,3,7,12,23H2,1-2H3