N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide

C32H38ClN3O3 — CID 16986499

About N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide

N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 16986499) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
• PubChem CID: 16986499
• Molecular Formula: C32H38ClN3O3
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
• SMILES: CC(C)(C)c1ccc(OCCCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C32H38ClN3O3/c1-32(2,3)24-12-16-26(17-13-24)38-22-7-6-21-36-29-10-5-4-9-28(29)35-30(36)11-8-20-34-31(37)23-39-27-18-14-25(33)15-19-27/h4-5,9-10,12-19H,6-8,11,20-23H2,1-3H3,(H,34,37)
• InChIKey: BZPZRYJBLNAORM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?

The IUPAC name of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide (CID 16986499) is N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide.

What is the SMILES notation for N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?

The canonical SMILES for N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide is CC(C)(C)c1ccc(OCCCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1.

What is the InChIKey of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?

The InChIKey is BZPZRYJBLNAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-32(2,3)24-12-16-26(17-13-24)38-22-7-6-21-36-29-10-5-4-9-28(29)35-30(36)11-8-20-34-31(37)23-39-27-18-14-25(33)15-19-27/h4-5,9-10,12-19H,6-8,11,20-23H2,1-3H3,(H,34,37).

What are the key properties of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?

N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 548.13 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 16986499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).