1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone

C17H29ClN2O — CID 163177031

IUPAC1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
SMILESCC1CCC2N(C1)CC(C)N2CC(=O)C1CCC(Cl)CC1
InChIInChI=1S/C17H29ClN2O/c1-12-3-8-17-19(9-12)10-13(2)20(17)11-16(21)14-4-6-15(18)7-5-14/h12-15,17H,3-11H2,1-2H3
InChIKeyCZATZLWKMJZBEH-UHFFFAOYSA-N
MW312.89 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone

1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone (PubChem CID 163177031) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
PubChem CID163177031
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
SMILESCC1CCC2N(C1)CC(C)N2CC(=O)C1CCC(Cl)CC1
InChIInChI=1S/C17H29ClN2O/c1-12-3-8-17-19(9-12)10-13(2)20(17)11-16(21)14-4-6-15(18)7-5-14/h12-15,17H,3-11H2,1-2H3
InChIKeyCZATZLWKMJZBEH-UHFFFAOYSA-N
XLogP3.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone
CID 163178380
1-[(3,5-dimethylcyclohexyl)methyl]-2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridine
CID 163125678
1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
CID 163125556
1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
CID 163125592
1-cyclopropyl-2-(3-methylpiperidin-1-yl)ethanone
CID 63914299
2-(3-ethylpiperidin-1-yl)-1-(4-methylcyclohexyl)ethanone
CID 163127778
1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone
CID 163175956
1-cyclohexyl-2-(3,5-dimethylpiperidin-1-yl)ethanone
CID 104749900
1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone
CID 163149787
1-cyclopentyl-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 104750922
1-cyclopropyl-2-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 63912575
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The IUPAC name of 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone (CID 163177031) is 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone is CC1CCC2N(C1)CC(C)N2CC(=O)C1CCC(Cl)CC1.
What is the InChIKey of 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The InChIKey is CZATZLWKMJZBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-12-3-8-17-19(9-12)10-13(2)20(17)11-16(21)14-4-6-15(18)7-5-14/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone has a molecular weight of 312.89 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone is sourced from PubChem (CID 163177031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).