(E)-but-2-enedioic acid; 2-(3,4-dichlorophenyl)-1-[4-(phenylmethyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

Systemtic Name: (E)-but-2-enedioic acid; 2-(3,4-dichlorophenyl)-1-[4-(phenylmethyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone Openeye Name: 1-[4-benzyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(3,4-dichlorophenyl)-1-[4-(phenylmethyl)-2-(1-pyrrolidinylmethyl)-1-piperazinyl]ethanone IUPAC Name: 1-[4-benzyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone; (E)-but-2-enedioic acid Traditional Name: 1-[4-benzyl-2-(pyrrolidinomethyl)piperazino]-2-(3,4-dichlorophenyl)ethanone; fumaric acid Formula: C28H33Cl2N3O5 MolecularWeight: 562.48472

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2CN(CCN2C(=O)CC3=CC(=C(C=C3)Cl)Cl)CC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(C1)CC2CN(CCN2C(=O)CC3=CC(=C(C=C3)Cl)Cl)CC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H29Cl2N3O.C4H4O4/c25-22-9-8-20(14-23(22)26)15-24(30)29-13-12-28(16-19-6-2-1-3-7-19)18-21(29)17-27-10-4-5-11-27;5-3(6)1-2-4(7)8/h1-3,6-9,14,21H,4-5,10-13,15-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+