1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one

C21H22N4O — CID 22063936

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 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one

1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one (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 Name1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
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 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one (CID 22063936) is 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3cccc(C)c3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one?
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 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one?
1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one 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 1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one is sourced from PubChem (CID 22063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).