2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]-N-(pyridin-3-ylmethyl)ethanamide

Systemtic Name: 2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]-N-(pyridin-3-ylmethyl)ethanamide Openeye Name: 2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-oxo-piperazin-1-ium-2-yl]-N-(3-pyridylmethyl)acetamide CAS Name: 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxo-2-piperazin-1-iumyl]-N-(3-pyridinylmethyl)acetamide IUPAC Name: 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]-N-(pyridin-3-ylmethyl)acetamide Traditional Name: 2-[(2S)-3-keto-1-(4-methoxy-3-methyl-benzyl)piperazin-1-ium-2-yl]-N-(3-pyridylmethyl)acetamide Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C[NH+]2CCNC(=O)C2CC(=O)NCC3=CN=CC=C3)OC

Isomeric SMILES

CC1=C(C=CC(=C1)C[NH+]2CCNC(=O)[C@@H]2CC(=O)NCC3=CN=CC=C3)OC

InChI

InChI=1S/C21H26N4O3/c1-15-10-16(5-6-19(15)28-2)14-25-9-8-23-21(27)18(25)11-20(26)24-13-17-4-3-7-22-12-17/h3-7,10,12,18H,8-9,11,13-14H2,1-2H3,(H,23,27)(H,24,26)/p+1/t18-/m0/s1