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

Systemtic Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3-methylphenyl)carbonylamino]benzoic acid Openeye Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid CAS Name: 2-[4-(2-cyanoethyl)-1-piperazinyl]-5-[[(3-methylphenyl)-oxomethyl]amino]benzoic acid IUPAC Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid Traditional Name: 2-[4-(2-cyanoethyl)piperazino]-5-(m-toluoylamino)benzoic acid Formula: C22H24N4O3 MolecularWeight: 392.45096

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CCC#N)C(=O)O

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CCC#N)C(=O)O

InChI

InChI=1S/C22H24N4O3/c1-16-4-2-5-17(14-16)21(27)24-18-6-7-20(19(15-18)22(28)29)26-12-10-25(11-13-26)9-3-8-23/h2,4-7,14-15H,3,9-13H2,1H3,(H,24,27)(H,28,29)