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Benzimidazolone 12e

C21H22N4O — CID 22063936

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3cccc(C)c3)ccc21
InChIInChI=1S/C21H22N4O/c1-4-24-17-10-9-16(12-18(17)25(5-2)21(24)26)20-19(22-13-23-20)15-8-6-7-14(3)11-15/h6-13H,4-5H2,1-3H3,(H,22,23)
InChIKeyCLUFFZOVORVVIN-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.21
Rot. Bonds4

About Benzimidazolone 12e

Benzimidazolone 12e (PubChem CID 22063936) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one.

Molecular Properties

Compound NameBenzimidazolone 12e
PubChem CID22063936
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3cccc(C)c3)ccc21
InChIInChI=1S/C21H22N4O/c1-4-24-17-10-9-16(12-18(17)25(5-2)21(24)26)20-19(22-13-23-20)15-8-6-7-14(3)11-15/h6-13H,4-5H2,1-3H3,(H,22,23)
InChIKeyCLUFFZOVORVVIN-UHFFFAOYSA-N
XLogP4.21
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Benzimidazolone 12e?
The IUPAC name of Benzimidazolone 12e (CID 22063936) is 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one.
What is the SMILES notation for Benzimidazolone 12e?
The canonical SMILES for Benzimidazolone 12e is CCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3cccc(C)c3)ccc21.
What is the InChIKey of Benzimidazolone 12e?
The InChIKey is CLUFFZOVORVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-24-17-10-9-16(12-18(17)25(5-2)21(24)26)20-19(22-13-23-20)15-8-6-7-14(3)11-15/h6-13H,4-5H2,1-3H3,(H,22,23).
What are the key properties of Benzimidazolone 12e?
Benzimidazolone 12e has a molecular weight of 346.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Benzimidazolone 12e is sourced from PubChem (CID 22063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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