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

C31H37N3O3 — CID 16976776

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

4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16976776) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16976776
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc1
• InChI: InChI=1S/C31H37N3O3/c1-22(2)26-16-11-23(3)21-29(26)37-20-8-7-19-34-28-10-6-5-9-27(28)33-30(34)17-18-32-31(35)24-12-14-25(36-4)15-13-24/h5-6,9-16,21-22H,7-8,17-20H2,1-4H3,(H,32,35)
• InChIKey: YRVFVCKEDUEZQP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.31
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-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16976776) is 4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc1.

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

The InChIKey is YRVFVCKEDUEZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-22(2)26-16-11-23(3)21-29(26)37-20-8-7-19-34-28-10-6-5-9-27(28)33-30(34)17-18-32-31(35)24-12-14-25(36-4)15-13-24/h5-6,9-16,21-22H,7-8,17-20H2,1-4H3,(H,32,35).

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

4-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 6.31, 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-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16976776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).