1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone

C20H28N2O — CID 142973004

IUPAC1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIInChI=1S/C20H28N2O/c1-14(23)16-10-11-18-17(12-16)21-19(20(2,3)4)22(18)13-15-8-6-5-7-9-15/h10-12,15H,5-9,13H2,1-4H3
InChIKeyCUUSSMSSOYTKMF-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.12
Rot. Bonds3

About 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone

1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone (PubChem CID 142973004) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
PubChem CID142973004
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIInChI=1S/C20H28N2O/c1-14(23)16-10-11-18-17(12-16)21-19(20(2,3)4)22(18)13-15-8-6-5-7-9-15/h10-12,15H,5-9,13H2,1-4H3
InChIKeyCUUSSMSSOYTKMF-UHFFFAOYSA-N
XLogP5.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone?
The IUPAC name of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone (CID 142973004) is 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone is CC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1.
What is the InChIKey of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone?
The InChIKey is CUUSSMSSOYTKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-14(23)16-10-11-18-17(12-16)21-19(20(2,3)4)22(18)13-15-8-6-5-7-9-15/h10-12,15H,5-9,13H2,1-4H3.
What are the key properties of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone?
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone has a molecular weight of 312.46 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 142973004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).