3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C29H33N3O5 — CID 17009864

About 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17009864) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 17009864
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: COc1cc(C(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C29H33N3O5/c1-19-11-13-22(14-12-19)37-16-8-15-32-24-10-7-6-9-23(24)31-28(32)20(2)30-29(33)21-17-25(34-3)27(36-5)26(18-21)35-4/h6-7,9-14,17-18,20H,8,15-16H2,1-5H3,(H,30,33)
• InChIKey: SIDVKEIHHPRHRF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.33
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-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 17009864) is 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is COc1cc(C(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is SIDVKEIHHPRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-19-11-13-22(14-12-19)37-16-8-15-32-24-10-7-6-9-23(24)31-28(32)20(2)30-29(33)21-17-25(34-3)27(36-5)26(18-21)35-4/h6-7,9-14,17-18,20H,8,15-16H2,1-5H3,(H,30,33).

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

3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 503.60 g/mol, XLogP of 5.33, 11 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-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17009864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).