3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C19H21ClN4O2 — CID 22388233

IUPAC3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCCCNc1ccc(Cn2c(C)nc3ccc(C(=O)O)nc32)c(Cl)c1
InChIInChI=1S/C19H21ClN4O2/c1-3-4-9-21-14-6-5-13(15(20)10-14)11-24-12(2)22-16-7-8-17(19(25)26)23-18(16)24/h5-8,10,21H,3-4,9,11H2,1-2H3,(H,25,26)
InChIKeyLTARPQAGMUNLQF-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.35
Rot. Bonds7

About 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388233) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388233
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCCCNc1ccc(Cn2c(C)nc3ccc(C(=O)O)nc32)c(Cl)c1
InChIInChI=1S/C19H21ClN4O2/c1-3-4-9-21-14-6-5-13(15(20)10-14)11-24-12(2)22-16-7-8-17(19(25)26)23-18(16)24/h5-8,10,21H,3-4,9,11H2,1-2H3,(H,25,26)
InChIKeyLTARPQAGMUNLQF-UHFFFAOYSA-N
XLogP4.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388233) is 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is CCCCNc1ccc(Cn2c(C)nc3ccc(C(=O)O)nc32)c(Cl)c1.
What is the InChIKey of 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is LTARPQAGMUNLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-3-4-9-21-14-6-5-13(15(20)10-14)11-24-12(2)22-16-7-8-17(19(25)26)23-18(16)24/h5-8,10,21H,3-4,9,11H2,1-2H3,(H,25,26).
What are the key properties of 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 372.86 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).