N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

C25H32ClN3O2 — CID 16987931

About N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16987931) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16987931
• Molecular Formula: C25H32ClN3O2
• Molecular Weight: 442.00 g/mol
• Exact Mass: 441.22
• IUPAC Name: N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: CC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C25H32ClN3O2/c1-19-18-21(13-14-22(19)26)31-17-9-8-16-29-24-11-6-5-10-23(24)28-25(29)12-4-3-7-15-27-20(2)30/h5-6,10-11,13-14,18H,3-4,7-9,12,15-17H2,1-2H3,(H,27,30)
• InChIKey: LVLDRQNIQPQQLK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.00
LogP ≤ 5	5.71
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-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16987931) is N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is CC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1.

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

The InChIKey is LVLDRQNIQPQQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-19-18-21(13-14-22(19)26)31-17-9-8-16-29-24-11-6-5-10-23(24)28-25(29)12-4-3-7-15-27-20(2)30/h5-6,10-11,13-14,18H,3-4,7-9,12,15-17H2,1-2H3,(H,27,30).

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

N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 442.00 g/mol, XLogP of 5.71, 12 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-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16987931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).