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

C31H37N3O2 — CID 16984372

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

4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984372) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984372
• Molecular Formula: C31H37N3O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.29
• IUPAC Name: 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C31H37N3O2/c1-23(2)25-16-18-27(19-17-25)36-22-7-6-21-34-29-10-5-4-9-28(29)33-30(34)11-8-20-32-31(35)26-14-12-24(3)13-15-26/h4-5,9-10,12-19,23H,6-8,11,20-22H2,1-3H3,(H,32,35)
• InChIKey: YFAKBAQIFWWBPK-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	6.69
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 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (CID 16984372) is 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)cc1.

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

The InChIKey is YFAKBAQIFWWBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-23(2)25-16-18-27(19-17-25)36-22-7-6-21-34-29-10-5-4-9-28(29)33-30(34)11-8-20-32-31(35)26-14-12-24(3)13-15-26/h4-5,9-10,12-19,23H,6-8,11,20-22H2,1-3H3,(H,32,35).

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

4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 483.66 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).