4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

C30H35N3O3 — CID 16976791

About 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16976791) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16976791
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C30H35N3O3/c1-22(2)23-10-16-26(17-11-23)36-21-7-6-20-33-28-9-5-4-8-27(28)32-29(33)18-19-31-30(34)24-12-14-25(35-3)15-13-24/h4-5,8-17,22H,6-7,18-21H2,1-3H3,(H,31,34)
• InChIKey: IULTUUAFNWOCON-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.00
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 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16976791) is 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is IULTUUAFNWOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22(2)23-10-16-26(17-11-23)36-21-7-6-20-33-28-9-5-4-8-27(28)32-29(33)18-19-31-30(34)24-12-14-25(35-3)15-13-24/h4-5,8-17,22H,6-7,18-21H2,1-3H3,(H,31,34).

What are the key properties of 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 485.63 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16976791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).