3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one

C13H18N2O2 — CID 178002555

IUPAC3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one
SMILESCC[C@@H]([C@H](C)OC)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H18N2O2/c1-4-11(9(2)17-3)15-12-8-6-5-7-10(12)14-13(15)16/h5-9,11H,4H2,1-3H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyALHPQGXJOLVTNE-ONGXEEELSA-N
MW234.30 g/mol
LogP2.32
Rot. Bonds4

About 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one

3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one (PubChem CID 178002555) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one
PubChem CID178002555
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one
SMILESCC[C@@H]([C@H](C)OC)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H18N2O2/c1-4-11(9(2)17-3)15-12-8-6-5-7-10(12)14-13(15)16/h5-9,11H,4H2,1-3H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyALHPQGXJOLVTNE-ONGXEEELSA-N
XLogP2.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methoxypropan-2-yl)-1H-benzimidazol-2-one
CID 10442968
3-(2-amino-2-methylpentan-3-yl)-1H-benzimidazol-2-one
CID 154227421
3-(2,2,4,4-tetramethylpentan-3-yl)-1H-benzimidazol-2-one
CID 20720849
3-(2-ethyl-5-methoxyhexyl)-1H-benzimidazol-2-one
CID 167055870
3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one
CID 70938204
3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one
CID 174436862
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
CID 70277464
3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784325
3-(2-aminopropyl)-1H-benzimidazol-2-one
CID 13174707
3-butan-2-yl-5-methyl-1H-benzimidazol-2-one
CID 163842228
3-(2-methylbutan-2-yl)-1H-benzimidazol-2-one
CID 129212514
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one (CID 178002555) is 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one is CC[C@@H]([C@H](C)OC)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one?
The InChIKey is ALHPQGXJOLVTNE-ONGXEEELSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-11(9(2)17-3)15-12-8-6-5-7-10(12)14-13(15)16/h5-9,11H,4H2,1-3H3,(H,14,16)/t9-,11-/m0/s1.
What are the key properties of 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one?
3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 178002555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).