ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]benzoate

Systemtic Name: ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]benzoate Openeye Name: ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]amino]benzoate CAS Name: 4-[[[4-[(3-fluorophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]amino]benzoate Traditional Name: 4-[[4-(3-fluorobenzyl)piperazin-4-ium-1-carbonyl]amino]benzoic acid ethyl ester Formula: C21H25FN3O3+ MolecularWeight: 386.439903

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24FN3O3/c1-2-28-20(26)17-6-8-19(9-7-17)23-21(27)25-12-10-24(11-13-25)15-16-4-3-5-18(22)14-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)/p+1