2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C31H36ClN3O3 — CID 16978870

About 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16978870) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16978870
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(CCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C31H36ClN3O3/c1-22(2)26-15-10-23(3)20-29(26)37-19-7-6-18-35-28-9-5-4-8-27(28)34-30(35)16-17-33-31(36)21-38-25-13-11-24(32)12-14-25/h4-5,8-15,20,22H,6-7,16-19,21H2,1-3H3,(H,33,36)
• InChIKey: SGZZWOOWGZZPGN-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	6.72
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 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16978870) is 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is Cc1ccc(C(C)C)c(OCCCCn2c(CCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The InChIKey is SGZZWOOWGZZPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-22(2)26-15-10-23(3)20-29(26)37-19-7-6-18-35-28-9-5-4-8-27(28)34-30(35)16-17-33-31(36)21-38-25-13-11-24(32)12-14-25/h4-5,8-15,20,22H,6-7,16-19,21H2,1-3H3,(H,33,36).

What are the key properties of 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 534.10 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16978870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).