2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone

C16H19N2O2+ — CID 3094228

IUPAC2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-12(2)18(9-8-15(11)17)10-16(19)13-4-6-14(20-3)7-5-13/h4-9,17H,10H2,1-3H3/p+1
InChIKeyLSKHBSODWYCLIB-UHFFFAOYSA-O
MW271.34 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone

2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 3094228) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID3094228
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-12(2)18(9-8-15(11)17)10-16(19)13-4-6-14(20-3)7-5-13/h4-9,17H,10H2,1-3H3/p+1
InChIKeyLSKHBSODWYCLIB-UHFFFAOYSA-O
XLogP2.06
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 2859118
2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
CID 139214699
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone (CID 3094228) is 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1.
What is the InChIKey of 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is LSKHBSODWYCLIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O2/c1-11-12(2)18(9-8-15(11)17)10-16(19)13-4-6-14(20-3)7-5-13/h4-9,17H,10H2,1-3H3/p+1.
What are the key properties of 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone?
2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 271.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 3094228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).