(E)-but-2-enedioic acid; N-[5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine

Systemtic Name: (E)-but-2-enedioic acid; N-[5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine Openeye Name: fumaric acid; N-[5-[4-(2-pyridyl)piperazin-1-yl]pentyl]-2H-1,4-benzoxazin-3-amine CAS Name: (E)-2-butenedioic acid; N-[5-[4-(2-pyridinyl)-1-piperazinyl]pentyl]-2H-1,4-benzoxazin-3-amine IUPAC Name: (E)-but-2-enedioic acid; N-[5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine Traditional Name: 2H-1,4-benzoxazin-3-yl-[5-[4-(2-pyridyl)piperazino]pentyl]amine; fumaric acid Formula: C26H33N5O5 MolecularWeight: 495.57072

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCCCNC2=NC3=CC=CC=C3OC2)C4=CC=CC=N4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CCCCCNC2=NC3=CC=CC=C3OC2)C4=CC=CC=N4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H29N5O.C4H4O4/c1(5-11-23-21-18-28-20-9-3-2-8-19(20)25-21)7-13-26-14-16-27(17-15-26)22-10-4-6-12-24-22;5-3(6)1-2-4(7)8/h2-4,6,8-10,12H,1,5,7,11,13-18H2,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+