2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone

C16H22ClNO2 — CID 116750292

IUPAC2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2ccncc2Cl)CCC(C)(C)CC1
InChIInChI=1S/C16H22ClNO2/c1-15(2)5-7-16(20-3,8-6-15)14(19)10-12-4-9-18-11-13(12)17/h4,9,11H,5-8,10H2,1-3H3
InChIKeyBHQRHCGSCHMWRG-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.83
Rot. Bonds4

About 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone

2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone (PubChem CID 116750292) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
PubChem CID116750292
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2ccncc2Cl)CCC(C)(C)CC1
InChIInChI=1S/C16H22ClNO2/c1-15(2)5-7-16(20-3,8-6-15)14(19)10-12-4-9-18-11-13(12)17/h4,9,11H,5-8,10H2,1-3H3
InChIKeyBHQRHCGSCHMWRG-UHFFFAOYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone with MolForge

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Related Compounds

2-(4-amino-3-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750361
2-(3-chloro-4-pyridinyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450636
2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)-N-methylethanamine
CID 116769462
2-(3-chloro-4-pyridinyl)-1-[1-(diethylamino)cyclopentyl]ethanone
CID 79070162
1-(1-amino-3-methylcyclohexyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 116579224
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-(1-methoxycycloheptyl)-2-pyridin-3-ylethanone
CID 116750546
2-(2,3-dichlorophenyl)-1-(1-methoxycyclohexyl)ethanone
CID 107308035
1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314999
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750268

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone (CID 116750292) is 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone is COC1(C(=O)Cc2ccncc2Cl)CCC(C)(C)CC1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The InChIKey is BHQRHCGSCHMWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-15(2)5-7-16(20-3,8-6-15)14(19)10-12-4-9-18-11-13(12)17/h4,9,11H,5-8,10H2,1-3H3.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone has a molecular weight of 295.81 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 116750292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).