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

Systemtic Name: methyl 4-chloranyl-3-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-4-chloro-benzoate CAS Name: 4-chloro-3-[[1-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-4-chlorobenzoate Traditional Name: 3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-4-chloro-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)Cl)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

InChI

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