1-cyclohexyl-4-pyridin-2-ylbutan-2-one

C15H21NO — CID 105089148

IUPAC1-cyclohexyl-4-pyridin-2-ylbutan-2-one
SMILESO=C(CCc1ccccn1)CC1CCCCC1
InChIInChI=1S/C15H21NO/c17-15(12-13-6-2-1-3-7-13)10-9-14-8-4-5-11-16-14/h4-5,8,11,13H,1-3,6-7,9-10,12H2
InChIKeyIRAATKLBDAVZJH-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.55
Rot. Bonds5

About 1-cyclohexyl-4-pyridin-2-ylbutan-2-one

1-cyclohexyl-4-pyridin-2-ylbutan-2-one (PubChem CID 105089148) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-cyclohexyl-4-pyridin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-pyridin-2-ylbutan-2-one
PubChem CID105089148
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-cyclohexyl-4-pyridin-2-ylbutan-2-one
SMILESO=C(CCc1ccccn1)CC1CCCCC1
InChIInChI=1S/C15H21NO/c17-15(12-13-6-2-1-3-7-13)10-9-14-8-4-5-11-16-14/h4-5,8,11,13H,1-3,6-7,9-10,12H2
InChIKeyIRAATKLBDAVZJH-UHFFFAOYSA-N
XLogP3.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one
CID 58032898
N-cycloheptyl-3-pyridin-2-ylpropanamide
CID 110389210
N-cyclopentyl-3-pyridin-2-ylpropanamide
CID 78980134
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
2-(cyclohexylmethyl)pyridine
CID 14762660
N-[2-(cycloheptylamino)ethyl]-3-pyridin-2-ylpropanamide
CID 81485895
N-(cyclooctylmethyl)-2-pyridin-2-ylethanesulfonamide
CID 75493544
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-pyridin-2-ylpropan-2-one
CID 116588427
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
3-pyridin-2-ylpropanoyl chloride;hydrochloride
CID 87464337

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-pyridin-2-ylbutan-2-one?
The IUPAC name of 1-cyclohexyl-4-pyridin-2-ylbutan-2-one (CID 105089148) is 1-cyclohexyl-4-pyridin-2-ylbutan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-pyridin-2-ylbutan-2-one?
The canonical SMILES for 1-cyclohexyl-4-pyridin-2-ylbutan-2-one is O=C(CCc1ccccn1)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-pyridin-2-ylbutan-2-one?
The InChIKey is IRAATKLBDAVZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c17-15(12-13-6-2-1-3-7-13)10-9-14-8-4-5-11-16-14/h4-5,8,11,13H,1-3,6-7,9-10,12H2.
What are the key properties of 1-cyclohexyl-4-pyridin-2-ylbutan-2-one?
1-cyclohexyl-4-pyridin-2-ylbutan-2-one has a molecular weight of 231.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-pyridin-2-ylbutan-2-one is sourced from PubChem (CID 105089148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).