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

C29H33N3O5 — CID 16977045

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

3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977045) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977045
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: COc1cc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccccc2C)cc(OC)c1OC
• InChI: InChI=1S/C29H33N3O5/c1-20-10-5-8-13-24(20)37-17-9-16-32-23-12-7-6-11-22(23)31-27(32)14-15-30-29(33)21-18-25(34-2)28(36-4)26(19-21)35-3/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,30,33)
• InChIKey: PIHCOLQIKXYKNJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.81
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-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977045) is 3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is COc1cc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccccc2C)cc(OC)c1OC.

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

The InChIKey is PIHCOLQIKXYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-20-10-5-8-13-24(20)37-17-9-16-32-23-12-7-6-11-22(23)31-27(32)14-15-30-29(33)21-18-25(34-2)28(36-4)26(19-21)35-3/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,30,33).

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

3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 503.60 g/mol, XLogP of 4.81, 12 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-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).