2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one

C18H27NO — CID 57105368

IUPAC2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one
SMILESCC(C)(C)C(CC1CCCCC1)C(=O)c1ccccn1
InChIInChI=1S/C18H27NO/c1-18(2,3)15(13-14-9-5-4-6-10-14)17(20)16-11-7-8-12-19-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3
InChIKeyXLJOWIZPUHRZQC-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.90
Rot. Bonds4

About 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one

2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one (PubChem CID 57105368) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one
PubChem CID57105368
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one
SMILESCC(C)(C)C(CC1CCCCC1)C(=O)c1ccccn1
InChIInChI=1S/C18H27NO/c1-18(2,3)15(13-14-9-5-4-6-10-14)17(20)16-11-7-8-12-19-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3
InChIKeyXLJOWIZPUHRZQC-UHFFFAOYSA-N
XLogP4.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-N,2-dimethyl-N-(2-oxo-2-pyridin-2-ylethyl)propanamide
CID 78324506
N-[3-cyclohexyl-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 134996985
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477427
methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
CID 15305076
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
(1R)-2-cyclohexyl-1-pyridin-2-ylethanamine
CID 15808925
2-cyclopropyl-2-pyridin-2-ylpropanoic acid
CID 70421817
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16748795
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate
CID 22770799
N-[(2R)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide
CID 6940630
(2S)-5-cyclohexyl-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95899867

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
The IUPAC name of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one (CID 57105368) is 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
The canonical SMILES for 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one is CC(C)(C)C(CC1CCCCC1)C(=O)c1ccccn1.
What is the InChIKey of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
The InChIKey is XLJOWIZPUHRZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2,3)15(13-14-9-5-4-6-10-14)17(20)16-11-7-8-12-19-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3.
What are the key properties of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 57105368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).