2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide

C27H28ClN3O4 — CID 16971189

About 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide (PubChem CID 16971189) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
• PubChem CID: 16971189
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
• SMILES: COc1ccc(OCCCCn2c(CNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C27H28ClN3O4/c1-33-21-12-14-22(15-13-21)34-17-5-4-16-31-25-7-3-2-6-24(25)30-26(31)18-29-27(32)19-35-23-10-8-20(28)9-11-23/h2-3,6-15H,4-5,16-19H2,1H3,(H,29,32)
• InChIKey: LHDUQVRIIIFOGU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide (CID 16971189) is 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide is COc1ccc(OCCCCn2c(CNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?

The InChIKey is LHDUQVRIIIFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-33-21-12-14-22(15-13-21)34-17-5-4-16-31-25-7-3-2-6-24(25)30-26(31)18-29-27(32)19-35-23-10-8-20(28)9-11-23/h2-3,6-15H,4-5,16-19H2,1H3,(H,29,32).

What are the key properties of 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?

2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide has a molecular weight of 493.99 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 16971189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).