1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromanylphenoxy)ethanone; ethanedioic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromanylphenoxy)ethanone; ethanedioic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone; oxalic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-bromophenoxy)ethanone; oxalic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone; oxalic acid Traditional Name: 2-(4-bromophenoxy)-1-(4-piperonylpiperazino)ethanone; oxalic acid Formula: C22H23BrN2O8 MolecularWeight: 523.33062

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Br.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Br.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H21BrN2O4.C2H2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18;3-1(4)2(5)6/h1-6,11H,7-10,12-14H2;(H,3,4)(H,5,6)