2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone

C19H20N3O2+ — CID 5098935

IUPAC2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
SMILESCOc1cccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)c1
InChIInChI=1S/C19H19N3O2/c1-21-17(15-9-6-10-16(11-15)24-2)12-22(19(21)20)13-18(23)14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3/p+1
InChIKeyVGIAVOOAQUHICE-UHFFFAOYSA-O
MW322.39 g/mol
LogP2.45
Rot. Bonds5

About 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone

2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone (PubChem CID 5098935) has the molecular formula C19H20N3O2+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
PubChem CID5098935
Molecular FormulaC19H20N3O2+
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
SMILESCOc1cccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)c1
InChIInChI=1S/C19H19N3O2/c1-21-17(15-9-6-10-16(11-15)24-2)12-22(19(21)20)13-18(23)14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3/p+1
InChIKeyVGIAVOOAQUHICE-UHFFFAOYSA-O
XLogP2.45
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4535939
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 4242965
2-(2-amino-3-methyl-4-phenylimidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 4687253
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone
CID 3488250
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 163327310
2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 163327659
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 3604583
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 4280283
2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 5161191
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone (CID 5098935) is 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone is COc1cccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)c1.
What is the InChIKey of 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
The InChIKey is VGIAVOOAQUHICE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O2/c1-21-17(15-9-6-10-16(11-15)24-2)12-22(19(21)20)13-18(23)14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone has a molecular weight of 322.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 5098935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).