3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide

C25H31F2N5O — CID 142936979

About 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide

3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide (PubChem CID 142936979) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 142936979
• Molecular Formula: C25H31F2N5O
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.25
• IUPAC Name: 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide
• SMILES: C=C(C)CN(CC(C)C)C(=O)c1ccc2nc(Nc3c(F)cccc3F)n(CCCN)c2c1
• InChI: InChI=1S/C25H31F2N5O/c1-16(2)14-31(15-17(3)4)24(33)18-9-10-21-22(13-18)32(12-6-11-28)25(29-21)30-23-19(26)7-5-8-20(23)27/h5,7-10,13,17H,1,6,11-12,14-15,28H2,2-4H3,(H,29,30)
• InChIKey: YUVMNCPBZNZMDQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide (CID 142936979) is 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide is C=C(C)CN(CC(C)C)C(=O)c1ccc2nc(Nc3c(F)cccc3F)n(CCCN)c2c1.

What is the InChIKey of 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide?

The InChIKey is YUVMNCPBZNZMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-16(2)14-31(15-17(3)4)24(33)18-9-10-21-22(13-18)32(12-6-11-28)25(29-21)30-23-19(26)7-5-8-20(23)27/h5,7-10,13,17H,1,6,11-12,14-15,28H2,2-4H3,(H,29,30).

What are the key properties of 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide?

3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide has a molecular weight of 455.55 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-2-(2,6-difluoroanilino)-N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 142936979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).