ethyl 4-[(2R)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2R)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1R)-2-(3-chloro-4-cyano-anilino)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1R)-2-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H22ClN4O3+ MolecularWeight: 365.83458

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C)C(=O)NC2=CC(=C(C=C2)C#N)Cl

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H](C)C(=O)NC2=CC(=C(C=C2)C#N)Cl

InChI

InChI=1S/C17H21ClN4O3/c1-3-25-17(24)22-8-6-21(7-9-22)12(2)16(23)20-14-5-4-13(11-19)15(18)10-14/h4-5,10,12H,3,6-9H2,1-2H3,(H,20,23)/p+1/t12-/m1/s1