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

Systemtic Name: ethyl 3-[2-(4-methylphenoxy)ethanoylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C29H34N3O4+ MolecularWeight: 488.59796

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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=C(C=C4)C

Isomeric SMILES

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

InChI

InChI=1S/C29H33N3O4/c1-3-35-29(34)24-11-14-27(32-17-15-31(16-18-32)20-23-7-5-4-6-8-23)26(19-24)30-28(33)21-36-25-12-9-22(2)10-13-25/h4-14,19H,3,15-18,20-21H2,1-2H3,(H,30,33)/p+1