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

C25H27N3O2 — CID 4754655

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

N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide (PubChem CID 4754655) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
• PubChem CID: 4754655
• Molecular Formula: C25H27N3O2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.21
• IUPAC Name: N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
• SMILES: CC(C)c1ccc(Cn2c(CCCNC(=O)c3ccco3)nc3ccccc32)cc1
• InChI: InChI=1S/C25H27N3O2/c1-18(2)20-13-11-19(12-14-20)17-28-22-8-4-3-7-21(22)27-24(28)10-5-15-26-25(29)23-9-6-16-30-23/h3-4,6-9,11-14,16,18H,5,10,15,17H2,1-2H3,(H,26,29)
• InChIKey: UHBSNROXSDYCKY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide?

The IUPAC name of N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide (CID 4754655) is N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide is CC(C)c1ccc(Cn2c(CCCNC(=O)c3ccco3)nc3ccccc32)cc1.

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

The InChIKey is UHBSNROXSDYCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18(2)20-13-11-19(12-14-20)17-28-22-8-4-3-7-21(22)27-24(28)10-5-15-26-25(29)23-9-6-16-30-23/h3-4,6-9,11-14,16,18H,5,10,15,17H2,1-2H3,(H,26,29).

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

N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 4754655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).