N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

C28H38ClN3O2 — CID 16988779

About N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (PubChem CID 16988779) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• PubChem CID: 16988779
• Molecular Formula: C28H38ClN3O2
• Molecular Weight: 484.08 g/mol
• Exact Mass: 483.27
• IUPAC Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• SMILES: Cc1cc(OCCCCn2c(CCCCCNC(=O)C(C)C)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C28H38ClN3O2/c1-20(2)28(33)30-15-9-5-6-14-26-31-24-12-7-8-13-25(24)32(26)16-10-11-17-34-23-18-21(3)27(29)22(4)19-23/h7-8,12-13,18-20H,5-6,9-11,14-17H2,1-4H3,(H,30,33)
• InChIKey: OOJXQDMVXPPIES-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.08
LogP ≤ 5	6.65
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-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The IUPAC name of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (CID 16988779) is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is Cc1cc(OCCCCn2c(CCCCCNC(=O)C(C)C)nc3ccccc32)cc(C)c1Cl.

What is the InChIKey of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The InChIKey is OOJXQDMVXPPIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2/c1-20(2)28(33)30-15-9-5-6-14-26-31-24-12-7-8-13-25(24)32(26)16-10-11-17-34-23-18-21(3)27(29)22(4)19-23/h7-8,12-13,18-20H,5-6,9-11,14-17H2,1-4H3,(H,30,33).

What are the key properties of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide has a molecular weight of 484.08 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is sourced from PubChem (CID 16988779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).