3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one

C20H19N3O — CID 166828595

IUPAC3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCc1cccc2cccnc12
InChIInChI=1S/C20H19N3O/c24-20-22-17-11-1-2-12-18(17)23(20)14-4-3-7-15-8-5-9-16-10-6-13-21-19(15)16/h1-2,5-6,8-13H,3-4,7,14H2,(H,22,24)
InChIKeyZLIBCORXEMUTFZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.90
Rot. Bonds5

About 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one

3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one (PubChem CID 166828595) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one
PubChem CID166828595
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCc1cccc2cccnc12
InChIInChI=1S/C20H19N3O/c24-20-22-17-11-1-2-12-18(17)23(20)14-4-3-7-15-8-5-9-16-10-6-13-21-19(15)16/h1-2,5-6,8-13H,3-4,7,14H2,(H,22,24)
InChIKeyZLIBCORXEMUTFZ-UHFFFAOYSA-N
XLogP3.90
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one (CID 166828595) is 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCc1cccc2cccnc12.
What is the InChIKey of 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one?
The InChIKey is ZLIBCORXEMUTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c24-20-22-17-11-1-2-12-18(17)23(20)14-4-3-7-15-8-5-9-16-10-6-13-21-19(15)16/h1-2,5-6,8-13H,3-4,7,14H2,(H,22,24).
What are the key properties of 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one?
3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one has a molecular weight of 317.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 166828595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).