4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one

C22H20BrN3O2 — CID 170129817

IUPAC4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one
SMILESCCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2C)c2cccc(Br)c21
InChIInChI=1S/C22H20BrN3O2/c1-3-25-21-17(23)10-7-11-19(21)26(22(25)27)18-12-13-20(24-15(18)2)28-14-16-8-5-4-6-9-16/h4-13H,3,14H2,1-2H3
InChIKeyZQCXCNUBKUTTDS-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.86
Rot. Bonds5

About 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one

4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one (PubChem CID 170129817) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one.

Molecular Properties

Compound Name4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one
PubChem CID170129817
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one
SMILESCCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2C)c2cccc(Br)c21
InChIInChI=1S/C22H20BrN3O2/c1-3-25-21-17(23)10-7-11-19(21)26(22(25)27)18-12-13-20(24-15(18)2)28-14-16-8-5-4-6-9-16/h4-13H,3,14H2,1-2H3
InChIKeyZQCXCNUBKUTTDS-UHFFFAOYSA-N
XLogP4.86
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one?
The IUPAC name of 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one (CID 170129817) is 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one.
What is the SMILES notation for 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one?
The canonical SMILES for 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one is CCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2C)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one?
The InChIKey is ZQCXCNUBKUTTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-3-25-21-17(23)10-7-11-19(21)26(22(25)27)18-12-13-20(24-15(18)2)28-14-16-8-5-4-6-9-16/h4-13H,3,14H2,1-2H3.
What are the key properties of 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one?
4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one has a molecular weight of 438.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one is sourced from PubChem (CID 170129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).