4-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: 4-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Formula: C21H25N3O3 MolecularWeight: 367.4415

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC(=O)NC3=CC=C(C=C3)C(=O)[O-])C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC(=O)NC3=CC=C(C=C3)C(=O)[O-])C

InChI

InChI=1S/C21H25N3O3/c1-15-4-3-5-19(16(15)2)24-12-10-23(11-13-24)14-20(25)22-18-8-6-17(7-9-18)21(26)27/h3-9H,10-14H2,1-2H3,(H,22,25)(H,26,27)