4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-[(3-methylphenyl)methyl]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-[(3-methylphenyl)methyl]-4-oxidanylidene-butanoic acid Openeye Name: 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-(m-tolylmethyl)-4-oxo-butanoic acid CAS Name: 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-[(3-methylphenyl)methyl]-4-oxobutanoic acid IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-[(3-methylphenyl)methyl]-4-oxobutanoic acid Traditional Name: 4-(homopiperonylamino)-4-keto-2-(3-methylbenzyl)butyric acid Formula: C21H23NO5 MolecularWeight: 369.41102

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CC(CC(=O)NCCC2=CC3=C(C=C2)OCO3)C(=O)O

Isomeric SMILES

CC1=CC(=CC=C1)CC(CC(=O)NCCC2=CC3=C(C=C2)OCO3)C(=O)O

InChI

InChI=1S/C21H23NO5/c1-14-3-2-4-16(9-14)10-17(21(24)25)12-20(23)22-8-7-15-5-6-18-19(11-15)27-13-26-18/h2-6,9,11,17H,7-8,10,12-13H2,1H3,(H,22,23)(H,24,25)