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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(2-methylphenyl)carbonylamino]benzoic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-[[(2-methylphenyl)-oxomethyl]amino]benzoic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid Traditional Name: 5-(o-toluoylamino)-2-(4-piperonylpiperazino)benzoic acid Formula: C27H27N3O5 MolecularWeight: 473.52038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)O

InChI

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