N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide

C28H33N3O3 — CID 16981992

About N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide

N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide (PubChem CID 16981992) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
• PubChem CID: 16981992
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
• SMILES: CC(C)c1ccccc1OCCCCn1c(CCCNC(=O)c2ccco2)nc2ccccc21
• InChI: InChI=1S/C28H33N3O3/c1-21(2)22-11-3-6-14-25(22)33-19-8-7-18-31-24-13-5-4-12-23(24)30-27(31)16-9-17-29-28(32)26-15-10-20-34-26/h3-6,10-15,20-21H,7-9,16-19H2,1-2H3,(H,29,32)
• InChIKey: SMGKNLGLSFYANT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.97
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-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide?

The IUPAC name of N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide (CID 16981992) is N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide is CC(C)c1ccccc1OCCCCn1c(CCCNC(=O)c2ccco2)nc2ccccc21.

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

The InChIKey is SMGKNLGLSFYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21(2)22-11-3-6-14-25(22)33-19-8-7-18-31-24-13-5-4-12-23(24)30-27(31)16-9-17-29-28(32)26-15-10-20-34-26/h3-6,10-15,20-21H,7-9,16-19H2,1-2H3,(H,29,32).

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

N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 16981992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).