N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide

C29H35N3O3 — CID 16994722

About N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide

N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide (PubChem CID 16994722) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide
• PubChem CID: 16994722
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide
• SMILES: Cc1cccc(C)c1OCCCCn1c(CCCCCNC(=O)c2ccco2)nc2ccccc21
• InChI: InChI=1S/C29H35N3O3/c1-22-12-10-13-23(2)28(22)35-20-9-8-19-32-25-15-6-5-14-24(25)31-27(32)17-4-3-7-18-30-29(33)26-16-11-21-34-26/h5-6,10-16,21H,3-4,7-9,17-20H2,1-2H3,(H,30,33)
• InChIKey: UVROLRBKQXTTCZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
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-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide?

The IUPAC name of N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide (CID 16994722) is N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide.

What is the SMILES notation for N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide?

The canonical SMILES for N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide is Cc1cccc(C)c1OCCCCn1c(CCCCCNC(=O)c2ccco2)nc2ccccc21.

What is the InChIKey of N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide?

The InChIKey is UVROLRBKQXTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-22-12-10-13-23(2)28(22)35-20-9-8-19-32-25-15-6-5-14-24(25)31-27(32)17-4-3-7-18-30-29(33)26-16-11-21-34-26/h5-6,10-16,21H,3-4,7-9,17-20H2,1-2H3,(H,30,33).

What are the key properties of N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide?

N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide is sourced from PubChem (CID 16994722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).