ethanedioic acid; 1-[2-(3-methyl-4-nitro-phenoxy)ethyl]-4-(phenylmethyl)piperazine

Systemtic Name: ethanedioic acid; 1-[2-(3-methyl-4-nitro-phenoxy)ethyl]-4-(phenylmethyl)piperazine Openeye Name: 1-benzyl-4-[2-(3-methyl-4-nitro-phenoxy)ethyl]piperazine; oxalic acid CAS Name: 1-[2-(3-methyl-4-nitrophenoxy)ethyl]-4-(phenylmethyl)piperazine; oxalic acid IUPAC Name: 1-benzyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]piperazine; oxalic acid Traditional Name: 1-benzyl-4-[2-(3-methyl-4-nitro-phenoxy)ethyl]piperazine; oxalic acid Formula: C22H27N3O7 MolecularWeight: 445.46568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCN2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C=CC(=C1)OCCN2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C20H25N3O3.C2H2O4/c1-17-15-19(7-8-20(17)23(24)25)26-14-13-21-9-11-22(12-10-21)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-8,15H,9-14,16H2,1H3;(H,3,4)(H,5,6)