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

Systemtic Name: methyl 3-[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-benzoate Openeye Name: methyl 3-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C21H26N3O4+ MolecularWeight: 384.44884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3O

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3O

InChI

InChI=1S/C21H25N3O4/c1-15-7-8-16(21(27)28-2)13-17(15)22-20(26)14-23-9-11-24(12-10-23)18-5-3-4-6-19(18)25/h3-8,13,25H,9-12,14H2,1-2H3,(H,22,26)/p+1