ethyl N-[(E)-2-cyano-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enoyl]carbamate

Systemtic Name: ethyl N-[(E)-2-cyano-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enoyl]carbamate Openeye Name: ethyl N-[(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-cyano-prop-2-enoyl]carbamate CAS Name: N-[(E)-2-cyano-1-oxo-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]prop-2-enyl]carbamic acid ethyl ester IUPAC Name: ethyl N-[(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-cyanoprop-2-enoyl]carbamate Traditional Name: N-[(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-cyano-acryloyl]carbamic acid ethyl ester Formula: C18H23N4O3+ MolecularWeight: 343.40022

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)NC(=O)C(=CN1CC[NH+](CC1)CC2=CC=CC=C2)C#N

Isomeric SMILES

CCOC(=O)NC(=O)/C(=C/N1CC[NH+](CC1)CC2=CC=CC=C2)/C#N

InChI

InChI=1S/C18H22N4O3/c1-2-25-18(24)20-17(23)16(12-19)14-22-10-8-21(9-11-22)13-15-6-4-3-5-7-15/h3-7,14H,2,8-11,13H2,1H3,(H,20,23,24)/p+1/b16-14+