N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

C26H28ClN3O3 — CID 16973574

About N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 16973574) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 16973574
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: Cc1cc(OCCCCn2c(C(C)NC(=O)c3ccco3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C26H28ClN3O3/c1-17-15-20(16-18(2)24(17)27)32-13-7-6-12-30-22-10-5-4-9-21(22)29-25(30)19(3)28-26(31)23-11-8-14-33-23/h4-5,8-11,14-16,19H,6-7,12-13H2,1-3H3,(H,28,31)
• InChIKey: LVLDQHCNRPCXHS-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	6.25
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-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (CID 16973574) is N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is Cc1cc(OCCCCn2c(C(C)NC(=O)c3ccco3)nc3ccccc32)cc(C)c1Cl.

What is the InChIKey of N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The InChIKey is LVLDQHCNRPCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-17-15-20(16-18(2)24(17)27)32-13-7-6-12-30-22-10-5-4-9-21(22)29-25(30)19(3)28-26(31)23-11-8-14-33-23/h4-5,8-11,14-16,19H,6-7,12-13H2,1-3H3,(H,28,31).

What are the key properties of N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 6.25, 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-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 16973574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).