(E)-but-2-enedioic acid; 2-[4-(2-methylphenyl)piperazin-1-yl]ethanamide

Systemtic Name: (E)-but-2-enedioic acid; 2-[4-(2-methylphenyl)piperazin-1-yl]ethanamide Openeye Name: fumaric acid; 2-[4-(o-tolyl)piperazin-1-yl]acetamide CAS Name: (E)-2-butenedioic acid; 2-[4-(2-methylphenyl)-1-piperazinyl]acetamide IUPAC Name: (E)-but-2-enedioic acid; 2-[4-(2-methylphenyl)piperazin-1-yl]acetamide Traditional Name: fumaric acid; 2-[4-(o-tolyl)piperazino]acetamide Formula: C21H27N3O9 MolecularWeight: 465.45378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CCN(CC2)CC(=O)N.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1N2CCN(CC2)CC(=O)N.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H19N3O.2C4H4O4/c1-11-4-2-3-5-12(11)16-8-6-15(7-9-16)10-13(14)17;2*5-3(6)1-2-4(7)8/h2-5H,6-10H2,1H3,(H2,14,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+