methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-benzoate

Systemtic Name: methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-benzoate Openeye Name: methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-[4-(4-fluorophenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C21H25FN3O3+ MolecularWeight: 386.439903

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F

InChI

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