(E)-2-cyano-N-(4-fluorophenyl)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enamide

Systemtic Name: (E)-2-cyano-N-(4-fluorophenyl)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enamide Openeye Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide CAS Name: (E)-2-cyano-N-(4-fluorophenyl)-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propenamide IUPAC Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide Traditional Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-cyano-N-(4-fluorophenyl)acrylamide Formula: C21H22FN4O+ MolecularWeight: 365.423983

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)/C=C(\C#N)/C(=O)NC3=CC=C(C=C3)F

InChI

InChI=1S/C21H21FN4O/c22-19-6-8-20(9-7-19)24-21(27)18(14-23)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2,(H,24,27)/p+1/b18-16+