2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C30H32ClN3O2 — CID 16973100

About 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16973100) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16973100
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: C=CCc1ccccc1OCCCCn1c(C(C)NC(=O)Cc2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C30H32ClN3O2/c1-3-10-24-11-4-7-14-28(24)36-20-9-8-19-34-27-13-6-5-12-26(27)33-30(34)22(2)32-29(35)21-23-15-17-25(31)18-16-23/h3-7,11-18,22H,1,8-10,19-21H2,2H3,(H,32,35)
• InChIKey: UNYMPJOSYPTUQM-UHFFFAOYSA-N
• XLogP: 6.70
• 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	502.06
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16973100) is 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is C=CCc1ccccc1OCCCCn1c(C(C)NC(=O)Cc2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The InChIKey is UNYMPJOSYPTUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-3-10-24-11-4-7-14-28(24)36-20-9-8-19-34-27-13-6-5-12-26(27)33-30(34)22(2)32-29(35)21-23-15-17-25(31)18-16-23/h3-7,11-18,22H,1,8-10,19-21H2,2H3,(H,32,35).

What are the key properties of 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 502.06 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16973100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).