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

Systemtic Name: methyl 3-[(3-ethoxyphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-ethoxybenzoyl)amino]benzoate CAS Name: 3-[[(3-ethoxyphenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-ethoxybenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-ethoxybenzoyl)amino]benzoic acid methyl ester Formula: C28H32N3O4+ MolecularWeight: 474.57138

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C28H31N3O4/c1-3-35-24-11-7-10-22(18-24)27(32)29-25-19-23(28(33)34-2)12-13-26(25)31-16-14-30(15-17-31)20-21-8-5-4-6-9-21/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,29,32)/p+1