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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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