1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one

C22H24N4O2 — CID 10090945

IUPAC1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21
InChIInChI=1S/C22H24N4O2/c1-16(2)26-20-12-6-5-11-19(20)25(22(26)28)15-21-23-17-9-3-4-10-18(17)24(21)13-7-8-14-27/h3-6,9-12,27H,1,7-8,13-15H2,2H3
InChIKeyDFKJFOQSFXVQNR-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.46
Rot. Bonds7

About 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one

1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one (PubChem CID 10090945) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
PubChem CID10090945
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21
InChIInChI=1S/C22H24N4O2/c1-16(2)26-20-12-6-5-11-19(20)25(22(26)28)15-21-23-17-9-3-4-10-18(17)24(21)13-7-8-14-27/h3-6,9-12,27H,1,7-8,13-15H2,2H3
InChIKeyDFKJFOQSFXVQNR-UHFFFAOYSA-N
XLogP3.46
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one (CID 10090945) is 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one is C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21.
What is the InChIKey of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The InChIKey is DFKJFOQSFXVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16(2)26-20-12-6-5-11-19(20)25(22(26)28)15-21-23-17-9-3-4-10-18(17)24(21)13-7-8-14-27/h3-6,9-12,27H,1,7-8,13-15H2,2H3.
What are the key properties of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one has a molecular weight of 376.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one is sourced from PubChem (CID 10090945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).