2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine

C22H21BrN4O2 — CID 10004038

IUPAC2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1
InChIInChI=1S/C22H21BrN4O2/c1-28-18-6-2-15(3-7-18)13-24-10-11-29-19-8-4-16(5-9-19)21-26-20-12-17(23)14-25-22(20)27-21/h2-9,12,14,24H,10-11,13H2,1H3,(H,25,26,27)
InChIKeyGUGYHMCGSUBYSF-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.56
Rot. Bonds8

About 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine

2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine (PubChem CID 10004038) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
PubChem CID10004038
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1
InChIInChI=1S/C22H21BrN4O2/c1-28-18-6-2-15(3-7-18)13-24-10-11-29-19-8-4-16(5-9-19)21-26-20-12-17(23)14-25-22(20)27-21/h2-9,12,14,24H,10-11,13H2,1H3,(H,25,26,27)
InChIKeyGUGYHMCGSUBYSF-UHFFFAOYSA-N
XLogP4.56
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.56
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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Related Compounds

2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87735895
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(3-chlorophenyl)methylamino]propan-2-ol
CID 10074205
4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(2-methoxyphenyl)methyl]aniline
CID 10070065
6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine
CID 23025816
6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 87735688
4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile
CID 54939914
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87735307
6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 87736156
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 87736334
6-bromo-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 69214242

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine (CID 10004038) is 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine is COc1ccc(CNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is GUGYHMCGSUBYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-28-18-6-2-15(3-7-18)13-24-10-11-29-19-8-4-16(5-9-19)21-26-20-12-17(23)14-25-22(20)27-21/h2-9,12,14,24H,10-11,13H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine?
2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 453.34 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 10004038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).