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

Systemtic Name: ethyl 4-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid ethyl ester Formula: C22H28N3O3+ MolecularWeight: 382.47602

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O3/c1-2-28-22(27)19-8-10-20(11-9-19)23-21(26)17-25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26)/p+1