ethanedioic acid; 1-[3-(3-methyl-4-nitro-phenoxy)propyl]-4-(phenylmethyl)piperazine

Systemtic Name: ethanedioic acid; 1-[3-(3-methyl-4-nitro-phenoxy)propyl]-4-(phenylmethyl)piperazine Openeye Name: 1-benzyl-4-[3-(3-methyl-4-nitro-phenoxy)propyl]piperazine; oxalic acid CAS Name: 1-[3-(3-methyl-4-nitrophenoxy)propyl]-4-(phenylmethyl)piperazine; oxalic acid IUPAC Name: 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine; oxalic acid Traditional Name: 1-benzyl-4-[3-(3-methyl-4-nitro-phenoxy)propyl]piperazine; oxalic acid Formula: C23H29N3O7 MolecularWeight: 459.49226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCCN2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C=CC(=C1)OCCCN2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C21H27N3O3.C2H2O4/c1-18-16-20(8-9-21(18)24(25)26)27-15-5-10-22-11-13-23(14-12-22)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-9,16H,5,10-15,17H2,1H3;(H,3,4)(H,5,6)