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

C32H38ClN3O2 — CID 16993601

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

N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide (PubChem CID 16993601) has the molecular formula C32H38ClN3O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 16993601
• Molecular Formula: C32H38ClN3O2
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
• SMILES: Cc1cc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3C)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C32H38ClN3O2/c1-24-12-5-6-13-26(24)23-32(37)34-19-9-3-4-16-31-35-29-14-7-8-15-30(29)36(31)20-10-11-21-38-27-17-18-28(33)25(2)22-27/h5-8,12-15,17-18,22H,3-4,9-11,16,19-21,23H2,1-2H3,(H,34,37)
• InChIKey: XPNNQVAAODTPAQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	7.24
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]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide (CID 16993601) is N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide is Cc1cc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3C)nc3ccccc32)ccc1Cl.

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

The InChIKey is XPNNQVAAODTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O2/c1-24-12-5-6-13-26(24)23-32(37)34-19-9-3-4-16-31-35-29-14-7-8-15-30(29)36(31)20-10-11-21-38-27-17-18-28(33)25(2)22-27/h5-8,12-15,17-18,22H,3-4,9-11,16,19-21,23H2,1-2H3,(H,34,37).

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

N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide has a molecular weight of 532.13 g/mol, XLogP of 7.24, 14 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]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 16993601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).