(E)-but-2-enedioic acid; 4-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]benzamide

Systemtic Name: (E)-but-2-enedioic acid; 4-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]benzamide Openeye Name: fumaric acid; 4-[4-(isochroman-1-ylmethyl)piperazin-1-yl]benzamide CAS Name: (E)-2-butenedioic acid; 4-[4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-piperazinyl]benzamide IUPAC Name: (E)-but-2-enedioic acid; 4-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]benzamide Traditional Name: fumaric acid; 4-[4-(isochroman-1-ylmethyl)piperazino]benzamide Formula: C25H29N3O6 MolecularWeight: 467.51426

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Descriptors Computed from Structure

Canonical SMILES:

C1COC(C2=CC=CC=C21)CN3CCN(CC3)C4=CC=C(C=C4)C(=O)N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1COC(C2=CC=CC=C21)CN3CCN(CC3)C4=CC=C(C=C4)C(=O)N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H25N3O2.C4H4O4/c22-21(25)17-5-7-18(8-6-17)24-12-10-23(11-13-24)15-20-19-4-2-1-3-16(19)9-14-26-20;5-3(6)1-2-4(7)8/h1-8,20H,9-15H2,(H2,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1+