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

C17H28Cl2N2O — CID 163125556

IUPAC1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
SMILESCC1CCCN2CC(C)N(CC(=O)C3CCC(Cl)C(Cl)C3)C12
InChIInChI=1S/C17H28Cl2N2O/c1-11-4-3-7-20-9-12(2)21(17(11)20)10-16(22)13-5-6-14(18)15(19)8-13/h11-15,17H,3-10H2,1-2H3
InChIKeyODBGLVPVPWYHCA-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.33
Rot. Bonds3

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

1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone (PubChem CID 163125556) has the molecular formula C17H28Cl2N2O and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
PubChem CID163125556
Molecular FormulaC17H28Cl2N2O
Molecular Weight347.33 g/mol
Exact Mass346.16
IUPAC Name1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
SMILESCC1CCCN2CC(C)N(CC(=O)C3CCC(Cl)C(Cl)C3)C12
InChIInChI=1S/C17H28Cl2N2O/c1-11-4-3-7-20-9-12(2)21(17(11)20)10-16(22)13-5-6-14(18)15(19)8-13/h11-15,17H,3-10H2,1-2H3
InChIKeyODBGLVPVPWYHCA-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The IUPAC name of 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) is 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone is CC1CCCN2CC(C)N(CC(=O)C3CCC(Cl)C(Cl)C3)C12.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The InChIKey is ODBGLVPVPWYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Cl2N2O/c1-11-4-3-7-20-9-12(2)21(17(11)20)10-16(22)13-5-6-14(18)15(19)8-13/h11-15,17H,3-10H2,1-2H3.
What are the key properties of 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone has a molecular weight of 347.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-2-(2,8-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone is sourced from PubChem (CID 163125556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).