3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(4-bromanyl-2-fluoranyl-phenyl)propanamide

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(4-bromanyl-2-fluoranyl-phenyl)propanamide Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(4-bromo-2-fluoro-phenyl)propanamide CAS Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-N-(4-bromo-2-fluorophenyl)propanamide IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide Traditional Name: N-(4-bromo-2-fluoro-phenyl)-3-(4-piperonylpiperazin-1-ium-1-yl)propionamide Formula: C21H24BrFN3O3+ MolecularWeight: 465.335963

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC(=O)NC2=C(C=C(C=C2)Br)F)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CN(CC[NH+]1CCC(=O)NC2=C(C=C(C=C2)Br)F)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23BrFN3O3/c22-16-2-3-18(17(23)12-16)24-21(27)5-6-25-7-9-26(10-8-25)13-15-1-4-19-20(11-15)29-14-28-19/h1-4,11-12H,5-10,13-14H2,(H,24,27)/p+1