2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine

C15H18ClN5 — CID 79274516

IUPAC2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1CCCCn1ccnc1
InChIInChI=1S/C15H18ClN5/c1-12(16)14-19-13-5-4-6-18-15(13)21(14)9-3-2-8-20-10-7-17-11-20/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyVZEVAHGNXPYAML-UHFFFAOYSA-N
MW303.80 g/mol
LogP3.41
Rot. Bonds6

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

2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine (PubChem CID 79274516) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine
PubChem CID79274516
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC Name2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1CCCCn1ccnc1
InChIInChI=1S/C15H18ClN5/c1-12(16)14-19-13-5-4-6-18-15(13)21(14)9-3-2-8-20-10-7-17-11-20/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyVZEVAHGNXPYAML-UHFFFAOYSA-N
XLogP3.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 79289839
2-(1-chloroethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine
CID 79289928
2-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridine
CID 79294318
2-(1-chloroethyl)-3-(2-methylbutyl)imidazo[4,5-b]pyridine
CID 79295037
2-(1-chloroethyl)-3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridine
CID 79294964
2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294750
2-(1-chloroethyl)-3-[2-(4-chlorophenyl)ethyl]imidazo[4,5-b]pyridine
CID 79274501
2-(1-chloroethyl)-3-(2-cyclopentylethyl)imidazo[4,5-b]pyridine
CID 79294151
3-[2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,1-dimethylurea
CID 83114805
2-(1-chloroethyl)-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridine
CID 115990966
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
2-(1-chloroethyl)-3-[(5-chlorothiophen-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294113

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine (CID 79274516) is 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine is CC(Cl)c1nc2cccnc2n1CCCCn1ccnc1.
What is the InChIKey of 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine?
The InChIKey is VZEVAHGNXPYAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5/c1-12(16)14-19-13-5-4-6-18-15(13)21(14)9-3-2-8-20-10-7-17-11-20/h4-7,10-12H,2-3,8-9H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine has a molecular weight of 303.80 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 79274516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).