2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one

C12H17NO3 — CID 116746637

IUPAC2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1cncc(OC)c1
InChIInChI=1S/C12H17NO3/c1-5-12(2,16-4)11(14)9-6-10(15-3)8-13-7-9/h6-8H,5H2,1-4H3
InChIKeyWJGDERCVBOXGIT-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.09
Rot. Bonds5

About 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one

2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one (PubChem CID 116746637) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
PubChem CID116746637
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1cncc(OC)c1
InChIInChI=1S/C12H17NO3/c1-5-12(2,16-4)11(14)9-6-10(15-3)8-13-7-9/h6-8H,5H2,1-4H3
InChIKeyWJGDERCVBOXGIT-UHFFFAOYSA-N
XLogP2.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116746948
1-(5-methoxy-3-pyridinyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566393
1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one
CID 115793471
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one
CID 116557911
2-hydroxy-2-methyl-1-(5-propoxy-3-pyridinyl)propan-1-one
CID 103446165
1-(5-ethoxy-3-pyridinyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566547
3-amino-1-(5-methoxy-3-pyridinyl)pentan-1-one
CID 116609044
2-amino-2-ethyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116592678
1-(3,5-dimethoxyphenyl)-2,2-dimethylbutan-1-one
CID 115785481
3-amino-1-(5-methoxy-3-pyridinyl)butan-1-one
CID 116555889
2-amino-1-(5-ethoxy-3-pyridinyl)-2-methylpentan-1-one
CID 116557169

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one?
The IUPAC name of 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one (CID 116746637) is 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one.
What is the SMILES notation for 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one?
The canonical SMILES for 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one is CCC(C)(OC)C(=O)c1cncc(OC)c1.
What is the InChIKey of 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one?
The InChIKey is WJGDERCVBOXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-12(2,16-4)11(14)9-6-10(15-3)8-13-7-9/h6-8H,5H2,1-4H3.
What are the key properties of 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one?
2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one has a molecular weight of 223.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one is sourced from PubChem (CID 116746637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).