N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

C27H37N3O2 — CID 16988699

About N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (PubChem CID 16988699) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• PubChem CID: 16988699
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• SMILES: Cc1cccc(C)c1OCCCn1c(CCCCCNC(=O)C(C)C)nc2ccccc21
• InChI: InChI=1S/C27H37N3O2/c1-20(2)27(31)28-17-9-5-6-16-25-29-23-14-7-8-15-24(23)30(25)18-11-19-32-26-21(3)12-10-13-22(26)4/h7-8,10,12-15,20H,5-6,9,11,16-19H2,1-4H3,(H,28,31)
• InChIKey: HTRGOAGLLSAKPP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.61
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-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The IUPAC name of N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (CID 16988699) is N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is Cc1cccc(C)c1OCCCn1c(CCCCCNC(=O)C(C)C)nc2ccccc21.

What is the InChIKey of N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The InChIKey is HTRGOAGLLSAKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20(2)27(31)28-17-9-5-6-16-25-29-23-14-7-8-15-24(23)30(25)18-11-19-32-26-21(3)12-10-13-22(26)4/h7-8,10,12-15,20H,5-6,9,11,16-19H2,1-4H3,(H,28,31).

What are the key properties of N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide has a molecular weight of 435.61 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is sourced from PubChem (CID 16988699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).