4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one

C17H24N2O — CID 115782482

IUPAC4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one
SMILESCC(CC(=O)Cc1nc2ccccc2n1C)C(C)(C)C
InChIInChI=1S/C17H24N2O/c1-12(17(2,3)4)10-13(20)11-16-18-14-8-6-7-9-15(14)19(16)5/h6-9,12H,10-11H2,1-5H3
InChIKeyNTWKCBDFAOILCU-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.76
Rot. Bonds4

About 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one

4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one (PubChem CID 115782482) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one
PubChem CID115782482
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one
SMILESCC(CC(=O)Cc1nc2ccccc2n1C)C(C)(C)C
InChIInChI=1S/C17H24N2O/c1-12(17(2,3)4)10-13(20)11-16-18-14-8-6-7-9-15(14)19(16)5/h6-9,12H,10-11H2,1-5H3
InChIKeyNTWKCBDFAOILCU-UHFFFAOYSA-N
XLogP3.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylbenzimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
CID 79754011
1-(4-bromophenyl)-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79755509
1-(1-methylbenzimidazol-2-yl)-3-(2-methylphenyl)propan-2-one
CID 79755659
1-ethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79754349
6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
CID 58580438
1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588576
1-(1-methylbenzimidazol-2-yl)-3-pyridin-2-ylpropan-2-one
CID 79753774
potassium 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoate
CID 58580442
7-amino-3-methyl-1-(1-methylbenzimidazol-2-yl)octan-2-one
CID 116574212
3-(aminomethyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)pentan-2-one
CID 116610861
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
3-methyl-1-(1-methylbenzimidazol-2-yl)butan-2-ol
CID 79753505

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one (CID 115782482) is 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one is CC(CC(=O)Cc1nc2ccccc2n1C)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one?
The InChIKey is NTWKCBDFAOILCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(17(2,3)4)10-13(20)11-16-18-14-8-6-7-9-15(14)19(16)5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one?
4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one is sourced from PubChem (CID 115782482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).