methyl 4-[3-[4-(phenylmethyl)piperazin-1-ium-1-yl]propanoylamino]benzoate

Systemtic Name: methyl 4-[3-[4-(phenylmethyl)piperazin-1-ium-1-yl]propanoylamino]benzoate Openeye Name: methyl 4-[3-(4-benzylpiperazin-1-ium-1-yl)propanoylamino]benzoate CAS Name: 4-[[1-oxo-3-[4-(phenylmethyl)-1-piperazin-1-iumyl]propyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[3-(4-benzylpiperazin-1-ium-1-yl)propanoylamino]benzoate Traditional Name: 4-[3-(4-benzylpiperazin-1-ium-1-yl)propanoylamino]benzoic acid methyl ester Formula: C22H28N3O3+ MolecularWeight: 382.47602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O3/c1-28-22(27)19-7-9-20(10-8-19)23-21(26)11-12-24-13-15-25(16-14-24)17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,23,26)/p+1