2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine

C16H22ClN3 — CID 81136444

IUPAC2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(C3CCCCC3C)c2n1
InChIInChI=1S/C16H22ClN3/c1-10-6-4-5-7-14(10)20-15(12(3)17)19-13-9-8-11(2)18-16(13)20/h8-10,12,14H,4-7H2,1-3H3
InChIKeyPQKQNPFDRDMYFI-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.79
Rot. Bonds2

About 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine

2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine (PubChem CID 81136444) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
PubChem CID81136444
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(C3CCCCC3C)c2n1
InChIInChI=1S/C16H22ClN3/c1-10-6-4-5-7-14(10)20-15(12(3)17)19-13-9-8-11(2)18-16(13)20/h8-10,12,14H,4-7H2,1-3H3
InChIKeyPQKQNPFDRDMYFI-UHFFFAOYSA-N
XLogP4.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine (CID 81136444) is 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(C(C)Cl)n(C3CCCCC3C)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine?
The InChIKey is PQKQNPFDRDMYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-10-6-4-5-7-14(10)20-15(12(3)17)19-13-9-8-11(2)18-16(13)20/h8-10,12,14H,4-7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine has a molecular weight of 291.83 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81136444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).