4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-methylphenyl)carbonylamino]benzoic acid

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-methylphenyl)carbonylamino]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-[[(4-methylphenyl)-oxomethyl]amino]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid Traditional Name: 4-(4-piperonylpiperazino)-3-(p-toluoylamino)benzoic acid Formula: C27H27N3O5 MolecularWeight: 473.52038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H27N3O5/c1-18-2-5-20(6-3-18)26(31)28-22-15-21(27(32)33)7-8-23(22)30-12-10-29(11-13-30)16-19-4-9-24-25(14-19)35-17-34-24/h2-9,14-15H,10-13,16-17H2,1H3,(H,28,31)(H,32,33)