6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole

C16H21BrN2O2 — CID 126582711

IUPAC6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole
SMILESCOCCn1c(CC2CCOCC2)nc2ccc(Br)cc21
InChIInChI=1S/C16H21BrN2O2/c1-20-9-6-19-15-11-13(17)2-3-14(15)18-16(19)10-12-4-7-21-8-5-12/h2-3,11-12H,4-10H2,1H3
InChIKeyHDSOKULCEALYMH-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.41
Rot. Bonds5

About 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole

6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole (PubChem CID 126582711) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole
PubChem CID126582711
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole
SMILESCOCCn1c(CC2CCOCC2)nc2ccc(Br)cc21
InChIInChI=1S/C16H21BrN2O2/c1-20-9-6-19-15-11-13(17)2-3-14(15)18-16(19)10-12-4-7-21-8-5-12/h2-3,11-12H,4-10H2,1H3
InChIKeyHDSOKULCEALYMH-UHFFFAOYSA-N
XLogP3.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole (CID 126582711) is 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole is COCCn1c(CC2CCOCC2)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is HDSOKULCEALYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-20-9-6-19-15-11-13(17)2-3-14(15)18-16(19)10-12-4-7-21-8-5-12/h2-3,11-12H,4-10H2,1H3.
What are the key properties of 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole?
6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 353.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-methoxyethyl)-2-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 126582711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).