2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone

C18H27NO — CID 164952024

IUPAC2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone
SMILESCC(C)(C)CC1CCCC(CC(=O)c2ccncc2)C1
InChIInChI=1S/C18H27NO/c1-18(2,3)13-15-6-4-5-14(11-15)12-17(20)16-7-9-19-10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeyDTLRYBFKPNXUKF-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.90
Rot. Bonds4

About 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone

2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone (PubChem CID 164952024) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone
PubChem CID164952024
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone
SMILESCC(C)(C)CC1CCCC(CC(=O)c2ccncc2)C1
InChIInChI=1S/C18H27NO/c1-18(2,3)13-15-6-4-5-14(11-15)12-17(20)16-7-9-19-10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeyDTLRYBFKPNXUKF-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-(3-ethylcyclohexyl)-1-phenylethanone
CID 79428507
4-(2-oxo-2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 142888407
2-(4-ethylpiperidin-2-yl)-1-pyridin-4-ylethanone
CID 114425730
1-(4-tert-butylphenyl)-2-cyclohexylethanone
CID 43337749
3-phenacylcyclohexane-1-carboxylic acid
CID 53436258
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
2-(2-adamantyl)-1-pyridin-4-ylethanone
CID 161112022
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-cycloheptyl-1-pyridin-3-ylethanone
CID 114963158
2-[cyclobutylmethyl(methyl)amino]-2-pyridin-4-ylpropanoic acid
CID 114996489

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone (CID 164952024) is 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone is CC(C)(C)CC1CCCC(CC(=O)c2ccncc2)C1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone?
The InChIKey is DTLRYBFKPNXUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2,3)13-15-6-4-5-14(11-15)12-17(20)16-7-9-19-10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3.
What are the key properties of 2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone?
2-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone 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-[3-(2,2-dimethylpropyl)cyclohexyl]-1-pyridin-4-ylethanone is sourced from PubChem (CID 164952024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).