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

C29H31Cl2N3O2 — CID 16985303

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

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide (PubChem CID 16985303) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide
• PubChem CID: 16985303
• Molecular Formula: C29H31Cl2N3O2
• Molecular Weight: 524.49 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide
• SMILES: Cc1cc(OCCCCn2c(CCCNC(=O)Cc3ccccc3Cl)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C29H31Cl2N3O2/c1-21-19-23(14-15-24(21)30)36-18-7-6-17-34-27-12-5-4-11-26(27)33-28(34)13-8-16-32-29(35)20-22-9-2-3-10-25(22)31/h2-5,9-12,14-15,19H,6-8,13,16-18,20H2,1H3,(H,32,35)
• InChIKey: QGJXJEKMGLOLNO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	6.80
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-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide?

The IUPAC name of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide (CID 16985303) is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide is Cc1cc(OCCCCn2c(CCCNC(=O)Cc3ccccc3Cl)nc3ccccc32)ccc1Cl.

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

The InChIKey is QGJXJEKMGLOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c1-21-19-23(14-15-24(21)30)36-18-7-6-17-34-27-12-5-4-11-26(27)33-28(34)13-8-16-32-29(35)20-22-9-2-3-10-25(22)31/h2-5,9-12,14-15,19H,6-8,13,16-18,20H2,1H3,(H,32,35).

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

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 524.49 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 16985303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).