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

C26H25N5O — CID 23581392

IUPAC1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3[nH]c(-c4cccnc4)nc3-c3cccc(C)c3)ccc21
InChIInChI=1S/C26H25N5O/c1-4-30-21-12-11-19(15-22(21)31(5-2)26(30)32)24-23(18-9-6-8-17(3)14-18)28-25(29-24)20-10-7-13-27-16-20/h6-16H,4-5H2,1-3H3,(H,28,29)
InChIKeySZIMRDXGLARAFL-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.27
Rot. Bonds5

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

1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one (PubChem CID 23581392) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one
PubChem CID23581392
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3[nH]c(-c4cccnc4)nc3-c3cccc(C)c3)ccc21
InChIInChI=1S/C26H25N5O/c1-4-30-21-12-11-19(15-22(21)31(5-2)26(30)32)24-23(18-9-6-8-17(3)14-18)28-25(29-24)20-10-7-13-27-16-20/h6-16H,4-5H2,1-3H3,(H,28,29)
InChIKeySZIMRDXGLARAFL-UHFFFAOYSA-N
XLogP5.27
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one (CID 23581392) is 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3[nH]c(-c4cccnc4)nc3-c3cccc(C)c3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one?
The InChIKey is SZIMRDXGLARAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-4-30-21-12-11-19(15-22(21)31(5-2)26(30)32)24-23(18-9-6-8-17(3)14-18)28-25(29-24)20-10-7-13-27-16-20/h6-16H,4-5H2,1-3H3,(H,28,29).
What are the key properties of 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one?
1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one has a molecular weight of 423.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one is sourced from PubChem (CID 23581392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).