methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[4-(3-chlorophenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C21H25ClN3O3+ MolecularWeight: 402.8945

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H24ClN3O3/c1-28-21(27)17-7-5-16(6-8-17)14-23-20(26)15-24-9-11-25(12-10-24)19-4-2-3-18(22)13-19/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)/p+1