3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide

C34H43N3O5 — CID 16984033

About 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide

3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984033) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984033
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: COc1cc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C34H43N3O5/c1-23(2)26-16-15-24(3)20-29(26)42-19-10-9-18-37-28-13-8-7-12-27(28)36-32(37)14-11-17-35-34(38)25-21-30(39-4)33(41-6)31(22-25)40-5/h7-8,12-13,15-16,20-23H,9-11,14,17-19H2,1-6H3,(H,35,38)
• InChIKey: FAOLZVVRHHTRQF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (CID 16984033) is 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is COc1cc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The InChIKey is FAOLZVVRHHTRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-23(2)26-16-15-24(3)20-29(26)42-19-10-9-18-37-28-13-8-7-12-27(28)36-32(37)14-11-17-35-34(38)25-21-30(39-4)33(41-6)31(22-25)40-5/h7-8,12-13,15-16,20-23H,9-11,14,17-19H2,1-6H3,(H,35,38).

What are the key properties of 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 573.73 g/mol, XLogP of 6.72, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).