3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one

C18H20N2O — CID 755579

IUPAC3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one
SMILESCC(C)(C)c1ccc(Cn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C18H20N2O/c1-18(2,3)14-10-8-13(9-11-14)12-20-16-7-5-4-6-15(16)19-17(20)21/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyLGKHIOBIOKZZEY-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.68
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one

3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one (PubChem CID 755579) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one
PubChem CID755579
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one
SMILESCC(C)(C)c1ccc(Cn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C18H20N2O/c1-18(2,3)14-10-8-13(9-11-14)12-20-16-7-5-4-6-15(16)19-17(20)21/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyLGKHIOBIOKZZEY-UHFFFAOYSA-N
XLogP3.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one (CID 755579) is 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one is CC(C)(C)c1ccc(Cn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one?
The InChIKey is LGKHIOBIOKZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(2,3)14-10-8-13(9-11-14)12-20-16-7-5-4-6-15(16)19-17(20)21/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one?
3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one has a molecular weight of 280.37 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 755579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).