ethyl 3-[2-(4-phenylpiperazin-1-ium-1-yl)ethylcarbamoylamino]benzoate

Systemtic Name: ethyl 3-[2-(4-phenylpiperazin-1-ium-1-yl)ethylcarbamoylamino]benzoate Openeye Name: ethyl 3-[2-(4-phenylpiperazin-1-ium-1-yl)ethylcarbamoylamino]benzoate CAS Name: 3-[[oxo-[2-(4-phenyl-1-piperazin-1-iumyl)ethylamino]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[2-(4-phenylpiperazin-1-ium-1-yl)ethylcarbamoylamino]benzoate Traditional Name: 3-[2-(4-phenylpiperazin-1-ium-1-yl)ethylcarbamoylamino]benzoic acid ethyl ester Formula: C22H29N4O3+ MolecularWeight: 397.49066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O3/c1-2-29-21(27)18-7-6-8-19(17-18)24-22(28)23-11-12-25-13-15-26(16-14-25)20-9-4-3-5-10-20/h3-10,17H,2,11-16H2,1H3,(H2,23,24,28)/p+1