N-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carboxamide

Systemtic Name: N-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carboxamide Openeye Name: N-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]hexahydropyrimidin-3-ium-1-carboxamide CAS Name: N-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carboxamide IUPAC Name: N-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carboxamide Traditional Name: N-(3,4-dimethylphenyl)-3-(2-fluorobenzyl)hexahydropyrimidin-3-ium-1-carboxamide Formula: C20H25FN3O+ MolecularWeight: 342.430403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)N2CCC[NH+](C2)CC3=CC=CC=C3F)C

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)N2CCC[NH+](C2)CC3=CC=CC=C3F)C

InChI

InChI=1S/C20H24FN3O/c1-15-8-9-18(12-16(15)2)22-20(25)24-11-5-10-23(14-24)13-17-6-3-4-7-19(17)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25)/p+1