5-[(3-chlorophenyl)carbonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid

Systemtic Name: 5-[(3-chlorophenyl)carbonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid Openeye Name: 5-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid CAS Name: 5-[[(3-chlorophenyl)-oxomethyl]amino]-2-[4-(2-cyanoethyl)-1-piperazinyl]benzoic acid IUPAC Name: 5-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid Traditional Name: 5-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazino]benzoic acid Formula: C21H21ClN4O3 MolecularWeight: 412.86944

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC#N)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl)C(=O)O

Isomeric SMILES

C1CN(CCN1CCC#N)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl)C(=O)O

InChI

InChI=1S/C21H21ClN4O3/c22-16-4-1-3-15(13-16)20(27)24-17-5-6-19(18(14-17)21(28)29)26-11-9-25(10-12-26)8-2-7-23/h1,3-6,13-14H,2,8-12H2,(H,24,27)(H,28,29)