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

C33H41N3O5 — CID 16977079

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

3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977079) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977079
• Molecular Formula: C33H41N3O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.30
• IUPAC Name: 3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: COc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C33H41N3O5/c1-22(2)25-14-13-23(3)19-28(25)41-18-10-9-17-36-27-12-8-7-11-26(27)35-31(36)15-16-34-33(37)24-20-29(38-4)32(40-6)30(21-24)39-5/h7-8,11-14,19-22H,9-10,15-18H2,1-6H3,(H,34,37)
• InChIKey: ZZHAVFQWQXLAKJ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	6.33
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-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977079) is 3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is COc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc(OC)c1OC.

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

The InChIKey is ZZHAVFQWQXLAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-22(2)25-14-13-23(3)19-28(25)41-18-10-9-17-36-27-12-8-7-11-26(27)35-31(36)15-16-34-33(37)24-20-29(38-4)32(40-6)30(21-24)39-5/h7-8,11-14,19-22H,9-10,15-18H2,1-6H3,(H,34,37).

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

3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 559.71 g/mol, XLogP of 6.33, 14 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-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).