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

Systemtic Name: 5-[(4-bromophenyl)carbonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid Openeye Name: 5-[(4-bromobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid CAS Name: 5-[[(4-bromophenyl)-oxomethyl]amino]-2-[4-(2-cyanoethyl)-1-piperazinyl]benzoic acid IUPAC Name: 5-[(4-bromobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid Traditional Name: 5-[(4-bromobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazino]benzoic acid Formula: C21H21BrN4O3 MolecularWeight: 457.32044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21BrN4O3/c22-16-4-2-15(3-5-16)20(27)24-17-6-7-19(18(14-17)21(28)29)26-12-10-25(11-13-26)9-1-8-23/h2-7,14H,1,9-13H2,(H,24,27)(H,28,29)