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

Systemtic Name: methyl 3-[2-(4-methylphenoxy)ethanoylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate CAS Name: 3-[[2-(4-methylphenoxy)-1-oxoethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid methyl ester Formula: C28H32N3O4+ MolecularWeight: 474.57138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

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