methyl 4-[[(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]amino]benzoate

Systemtic Name: methyl 4-[[(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]amino]benzoate Openeye Name: methyl 4-[[(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl]amino]benzoate CAS Name: 4-[[(2R)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]benzoate Traditional Name: 4-[[(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl]amino]benzoic acid methyl ester Formula: C22H28N3O3+ MolecularWeight: 382.47602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

C[C@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H27N3O3/c1-17(23-20-10-8-19(9-11-20)22(27)28-2)21(26)25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11,17,23H,12-16H2,1-2H3/p+1/t17-/m1/s1