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

C17H29IN2O — CID 163178380

IUPAC2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone
SMILESCC1CCN2CC(C)N(CC(=O)C3CCC(I)CC3)C2C1
InChIInChI=1S/C17H29IN2O/c1-12-7-8-19-10-13(2)20(17(19)9-12)11-16(21)14-3-5-15(18)6-4-14/h12-15,17H,3-11H2,1-2H3
InChIKeyRPKNERBCHQLPBB-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.31
Rot. Bonds3

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

2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone (PubChem CID 163178380) has the molecular formula C17H29IN2O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone
PubChem CID163178380
Molecular FormulaC17H29IN2O
Molecular Weight404.34 g/mol
Exact Mass404.13
IUPAC Name2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone
SMILESCC1CCN2CC(C)N(CC(=O)C3CCC(I)CC3)C2C1
InChIInChI=1S/C17H29IN2O/c1-12-7-8-19-10-13(2)20(17(19)9-12)11-16(21)14-3-5-15(18)6-4-14/h12-15,17H,3-11H2,1-2H3
InChIKeyRPKNERBCHQLPBB-UHFFFAOYSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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
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-(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-cyclopropyl-2-(3-methylpiperidin-1-yl)ethanone
CID 63914299
1-cyclohexyl-2-(3,5-dimethylpiperidin-1-yl)ethanone
CID 104749900
1-(2,4-dimethylpiperidin-1-yl)butan-2-one
CID 62330875
4-iodocyclohexane-1-carboxamide
CID 89050662
1-cyclopentyl-2-(2,3,5-trimethylpiperidin-1-yl)ethanone
CID 114594142
1-cyclohexyl-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 104750771
2-(3-ethylpiperidin-1-yl)-1-(4-methylcyclohexyl)ethanone
CID 163127778
2-(3,5-dimethylpiperidin-1-yl)-1-[4-[hydroxy(oxido)amino]cyclohexyl]ethanone
CID 163140990
1-[1-(3-methylcyclopentyl)pyrrolidin-3-yl]ethanone
CID 144857391

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone?
The IUPAC name of 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) is 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone.
What is the SMILES notation for 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone?
The canonical SMILES for 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone is CC1CCN2CC(C)N(CC(=O)C3CCC(I)CC3)C2C1.
What is the InChIKey of 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone?
The InChIKey is RPKNERBCHQLPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IN2O/c1-12-7-8-19-10-13(2)20(17(19)9-12)11-16(21)14-3-5-15(18)6-4-14/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone?
2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone has a molecular weight of 404.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)-1-(4-iodocyclohexyl)ethanone is sourced from PubChem (CID 163178380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).