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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-methoxyphenyl)carbonylamino]benzoic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]benzoic acid CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-[[(4-methoxyphenyl)-oxomethyl]amino]benzoic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]benzoic acid Traditional Name: 5-(p-anisoylamino)-2-(4-piperonylpiperazino)benzoic acid Formula: C27H27N3O6 MolecularWeight: 489.51978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)O

InChI

InChI=1S/C27H27N3O6/c1-34-21-6-3-19(4-7-21)26(31)28-20-5-8-23(22(15-20)27(32)33)30-12-10-29(11-13-30)16-18-2-9-24-25(14-18)36-17-35-24/h2-9,14-15H,10-13,16-17H2,1H3,(H,28,31)(H,32,33)