ethyl 3-[(4-ethylphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 3-[(4-ethylphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-ethylbenzoyl)amino]benzoate CAS Name: 3-[[(4-ethylphenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-ethylbenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-ethylbenzoyl)amino]benzoic acid ethyl ester Formula: C29H34N3O3+ MolecularWeight: 472.59856

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OCC)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OCC)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C29H33N3O3/c1-3-22-10-12-24(13-11-22)28(33)30-26-20-25(29(34)35-4-2)14-15-27(26)32-18-16-31(17-19-32)21-23-8-6-5-7-9-23/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,30,33)/p+1