3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one

C19H20N4O2 — CID 23551420

IUPAC3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one
SMILESCC(O)CCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21
InChIInChI=1S/C19H20N4O2/c1-13(24)10-11-22-16-8-4-2-6-14(16)20-18(22)12-23-17-9-5-3-7-15(17)21-19(23)25/h2-9,13,24H,10-12H2,1H3,(H,21,25)
InChIKeyKAXXDTVCCUQTMA-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.50
Rot. Bonds5

About 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one

3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one (PubChem CID 23551420) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one
PubChem CID23551420
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one
SMILESCC(O)CCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21
InChIInChI=1S/C19H20N4O2/c1-13(24)10-11-22-16-8-4-2-6-14(16)20-18(22)12-23-17-9-5-3-7-15(17)21-19(23)25/h2-9,13,24H,10-12H2,1H3,(H,21,25)
InChIKeyKAXXDTVCCUQTMA-UHFFFAOYSA-N
XLogP2.50
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one (CID 23551420) is 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one is CC(O)CCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21.
What is the InChIKey of 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
The InChIKey is KAXXDTVCCUQTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13(24)10-11-22-16-8-4-2-6-14(16)20-18(22)12-23-17-9-5-3-7-15(17)21-19(23)25/h2-9,13,24H,10-12H2,1H3,(H,21,25).
What are the key properties of 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23551420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).