ethyl 4-[(1S)-2-[(3-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(1S)-2-[(3-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1S)-2-(3-chloro-4-methyl-anilino)-2-oxo-1-phenyl-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1S)-2-(3-chloro-4-methyl-anilino)-2-keto-1-phenyl-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H27ClN3O3+ MolecularWeight: 416.92108

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)C)Cl

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@@H](C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)C)Cl

InChI

InChI=1S/C22H26ClN3O3/c1-3-29-22(28)26-13-11-25(12-14-26)20(17-7-5-4-6-8-17)21(27)24-18-10-9-16(2)19(23)15-18/h4-10,15,20H,3,11-14H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1