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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C

InChI

InChI=1S/C22H27N3O3/c1-3-28-22(27)18-8-10-19(11-9-18)23-21(26)16-24-12-14-25(15-13-24)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,23,26)/p+1