2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone

C18H17BrN4O2 — CID 57394961

IUPAC2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(NCCn2ccnc2)nc1
InChIInChI=1S/C18H17BrN4O2/c19-15-3-1-2-4-17(15)25-12-16(24)14-5-6-18(22-11-14)21-8-10-23-9-7-20-13-23/h1-7,9,11,13H,8,10,12H2,(H,21,22)
InChIKeyCNUDURWGBZYDDN-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.41
Rot. Bonds8

About 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone

2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone (PubChem CID 57394961) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone
PubChem CID57394961
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(NCCn2ccnc2)nc1
InChIInChI=1S/C18H17BrN4O2/c19-15-3-1-2-4-17(15)25-12-16(24)14-5-6-18(22-11-14)21-8-10-23-9-7-20-13-23/h1-7,9,11,13H,8,10,12H2,(H,21,22)
InChIKeyCNUDURWGBZYDDN-UHFFFAOYSA-N
XLogP3.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone (CID 57394961) is 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone is O=C(COc1ccccc1Br)c1ccc(NCCn2ccnc2)nc1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone?
The InChIKey is CNUDURWGBZYDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-15-3-1-2-4-17(15)25-12-16(24)14-5-6-18(22-11-14)21-8-10-23-9-7-20-13-23/h1-7,9,11,13H,8,10,12H2,(H,21,22).
What are the key properties of 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone?
2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone has a molecular weight of 401.26 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone is sourced from PubChem (CID 57394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).