1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one

C14H21NO2 — CID 115793471

IUPAC1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one
SMILESCOc1cncc(C(=O)CC(C)C(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-10(14(2,3)4)6-13(16)11-7-12(17-5)9-15-8-11/h7-10H,6H2,1-5H3
InChIKeyOEVAOPPEYKVJML-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.35
Rot. Bonds4

About 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one

1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one (PubChem CID 115793471) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one
PubChem CID115793471
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one
SMILESCOc1cncc(C(=O)CC(C)C(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-10(14(2,3)4)6-13(16)11-7-12(17-5)9-15-8-11/h7-10H,6H2,1-5H3
InChIKeyOEVAOPPEYKVJML-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-amino-1-(5-methoxy-3-pyridinyl)butan-1-one
CID 116555889
3-amino-1-(5-methoxy-3-pyridinyl)pentan-1-one
CID 116609044
3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one
CID 116557911
2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116746637
1-(5-methoxy-3-pyridinyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566393
1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one
CID 115793396
2-ethoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116746948
2-cycloheptyl-1-(5-methoxy-3-pyridinyl)ethanone
CID 115793367
1-(5-methoxy-3-pyridinyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861337
3-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116606321
5-[2-(4-methoxyphenoxy)ethoxy]pyridine-3-carboxylic acid
CID 63851505
(1-aminocyclopropyl)-(5-methoxy-3-pyridinyl)methanone
CID 116576579

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one (CID 115793471) is 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one is COc1cncc(C(=O)CC(C)C(C)(C)C)c1.
What is the InChIKey of 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one?
The InChIKey is OEVAOPPEYKVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(14(2,3)4)6-13(16)11-7-12(17-5)9-15-8-11/h7-10H,6H2,1-5H3.
What are the key properties of 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one?
1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one has a molecular weight of 235.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 115793471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).