ethanedioic acid; 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-nitrophenyl)urea

Systemtic Name: ethanedioic acid; 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-nitrophenyl)urea Openeye Name: 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-nitrophenyl)urea; oxalic acid CAS Name: 1-[3-methyl-2-(4-methyl-1-piperazinyl)butyl]-3-(4-nitrophenyl)urea; oxalic acid IUPAC Name: 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-nitrophenyl)urea; oxalic acid Traditional Name: 1-[3-methyl-2-(4-methylpiperazino)butyl]-3-(4-nitrophenyl)urea; oxalic acid Formula: C19H29N5O7 MolecularWeight: 439.46286

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N2CCN(CC2)C.C(=O)(C(=O)O)O

Isomeric SMILES

CC(C)C(CNC(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N2CCN(CC2)C.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H27N5O3.C2H2O4/c1-13(2)16(21-10-8-20(3)9-11-21)12-18-17(23)19-14-4-6-15(7-5-14)22(24)25;3-1(4)2(5)6/h4-7,13,16H,8-12H2,1-3H3,(H2,18,19,23);(H,3,4)(H,5,6)