2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine

C17H24ClN3 — CID 81141461

IUPAC2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(C3CCC(C)(C)CC3)c2n1
InChIInChI=1S/C17H24ClN3/c1-11-5-6-14-16(19-11)21(15(20-14)12(2)18)13-7-9-17(3,4)10-8-13/h5-6,12-13H,7-10H2,1-4H3
InChIKeyFUGKRDSXSUTKIC-UHFFFAOYSA-N
MW305.85 g/mol
LogP5.18
Rot. Bonds2

About 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine

2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine (PubChem CID 81141461) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
PubChem CID81141461
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(C3CCC(C)(C)CC3)c2n1
InChIInChI=1S/C17H24ClN3/c1-11-5-6-14-16(19-11)21(15(20-14)12(2)18)13-7-9-17(3,4)10-8-13/h5-6,12-13H,7-10H2,1-4H3
InChIKeyFUGKRDSXSUTKIC-UHFFFAOYSA-N
XLogP5.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.85
LogP ≤ 55.18
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)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine (CID 81141461) is 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine is Cc1ccc2nc(C(C)Cl)n(C3CCC(C)(C)CC3)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine?
The InChIKey is FUGKRDSXSUTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-11-5-6-14-16(19-11)21(15(20-14)12(2)18)13-7-9-17(3,4)10-8-13/h5-6,12-13H,7-10H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine?
2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine has a molecular weight of 305.85 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 81141461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).