N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

C25H27N3O3 — CID 16619279

About N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 16619279) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 16619279
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: Cc1cccc(OCCCCn2c(C(C)NC(=O)c3ccco3)nc3ccccc32)c1
• InChI: InChI=1S/C25H27N3O3/c1-18-9-7-10-20(17-18)30-15-6-5-14-28-22-12-4-3-11-21(22)27-24(28)19(2)26-25(29)23-13-8-16-31-23/h3-4,7-13,16-17,19H,5-6,14-15H2,1-2H3,(H,26,29)
• InChIKey: BRHOBSVPDTVKCP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (CID 16619279) is N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is Cc1cccc(OCCCCn2c(C(C)NC(=O)c3ccco3)nc3ccccc32)c1.

What is the InChIKey of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The InChIKey is BRHOBSVPDTVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-9-7-10-20(17-18)30-15-6-5-14-28-22-12-4-3-11-21(22)27-24(28)19(2)26-25(29)23-13-8-16-31-23/h3-4,7-13,16-17,19H,5-6,14-15H2,1-2H3,(H,26,29).

What are the key properties of N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 16619279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).