2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide

C12H14BrClN4O — CID 79302461

IUPAC2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCl)nc2cc(Br)cnc21
InChIInChI=1S/C12H14BrClN4O/c1-2-3-15-11(19)7-18-10(5-14)17-9-4-8(13)6-16-12(9)18/h4,6H,2-3,5,7H2,1H3,(H,15,19)
InChIKeyAIXCVQBXQBQQML-UHFFFAOYSA-N
MW345.63 g/mol
LogP2.46
Rot. Bonds5

About 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide

2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide (PubChem CID 79302461) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
PubChem CID79302461
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC Name2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCl)nc2cc(Br)cnc21
InChIInChI=1S/C12H14BrClN4O/c1-2-3-15-11(19)7-18-10(5-14)17-9-4-8(13)6-16-12(9)18/h4,6H,2-3,5,7H2,1H3,(H,15,19)
InChIKeyAIXCVQBXQBQQML-UHFFFAOYSA-N
XLogP2.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79301647
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-dimethylacetamide
CID 79302530
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 115322756
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
CID 79302535
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylethanamine
CID 79302167
6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
CID 82944313
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine
CID 79302121
6-bromo-2-(chloromethyl)-3-[(1-ethylcyclopropyl)methyl]imidazo[4,5-b]pyridine
CID 114101198
2-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-propylpropanamide
CID 79300800

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide?
The IUPAC name of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide (CID 79302461) is 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide is CCCNC(=O)Cn1c(CCl)nc2cc(Br)cnc21.
What is the InChIKey of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide?
The InChIKey is AIXCVQBXQBQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-2-3-15-11(19)7-18-10(5-14)17-9-4-8(13)6-16-12(9)18/h4,6H,2-3,5,7H2,1H3,(H,15,19).
What are the key properties of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide?
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide has a molecular weight of 345.63 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide is sourced from PubChem (CID 79302461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).