3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one

C19H20N4O2 — CID 23551426

IUPAC3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1Cc1nc2ccccc2n1CCCCO
InChIInChI=1S/C19H20N4O2/c24-12-6-5-11-22-16-9-3-1-7-14(16)20-18(22)13-23-17-10-4-2-8-15(17)21-19(23)25/h1-4,7-10,24H,5-6,11-13H2,(H,21,25)
InChIKeyCKVZYGGOXGOZEV-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.50
Rot. Bonds6

About 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one

3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one (PubChem CID 23551426) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one
PubChem CID23551426
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1Cc1nc2ccccc2n1CCCCO
InChIInChI=1S/C19H20N4O2/c24-12-6-5-11-22-16-9-3-1-7-14(16)20-18(22)13-23-17-10-4-2-8-15(17)21-19(23)25/h1-4,7-10,24H,5-6,11-13H2,(H,21,25)
InChIKeyCKVZYGGOXGOZEV-UHFFFAOYSA-N
XLogP2.50
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one (CID 23551426) is 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1Cc1nc2ccccc2n1CCCCO.
What is the InChIKey of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
The InChIKey is CKVZYGGOXGOZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-12-6-5-11-22-16-9-3-1-7-14(16)20-18(22)13-23-17-10-4-2-8-15(17)21-19(23)25/h1-4,7-10,24H,5-6,11-13H2,(H,21,25).
What are the key properties of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one?
3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one has a molecular weight of 336.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23551426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).