ethyl 4-[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H29N4O3+ MolecularWeight: 373.46926

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)N(CCC#N)C2=CC(=CC(=C2)C)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)N(CCC#N)C2=CC(=CC(=C2)C)C

InChI

InChI=1S/C20H28N4O3/c1-4-27-20(26)23-10-8-22(9-11-23)15-19(25)24(7-5-6-21)18-13-16(2)12-17(3)14-18/h12-14H,4-5,7-11,15H2,1-3H3/p+1