ethyl 3-(2-phenoxyethanoylamino)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 3-(2-phenoxyethanoylamino)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-phenoxyacetyl)amino]benzoate CAS Name: 3-[(1-oxo-2-phenoxyethyl)amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-phenoxyacetyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-phenoxyacetyl)amino]benzoic acid ethyl ester Formula: C28H32N3O4+ MolecularWeight: 474.57138

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)COC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)COC4=CC=CC=C4

InChI

InChI=1S/C28H31N3O4/c1-2-34-28(33)23-13-14-26(25(19-23)29-27(32)21-35-24-11-7-4-8-12-24)31-17-15-30(16-18-31)20-22-9-5-3-6-10-22/h3-14,19H,2,15-18,20-21H2,1H3,(H,29,32)/p+1