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

C25H26ClN3O3 — CID 16973543

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

N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 16973543) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 16973543
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: Cc1cc(OCCCCn2c(C(C)NC(=O)c3ccco3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C25H26ClN3O3/c1-17-16-19(11-12-20(17)26)31-14-6-5-13-29-22-9-4-3-8-21(22)28-24(29)18(2)27-25(30)23-10-7-15-32-23/h3-4,7-12,15-16,18H,5-6,13-14H2,1-2H3,(H,27,30)
• InChIKey: BVXLPVSATHIVSW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.94
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-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (CID 16973543) is N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is Cc1cc(OCCCCn2c(C(C)NC(=O)c3ccco3)nc3ccccc32)ccc1Cl.

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

The InChIKey is BVXLPVSATHIVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-17-16-19(11-12-20(17)26)31-14-6-5-13-29-22-9-4-3-8-21(22)28-24(29)18(2)27-25(30)23-10-7-15-32-23/h3-4,7-12,15-16,18H,5-6,13-14H2,1-2H3,(H,27,30).

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

N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 5.94, 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-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 16973543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).