3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide

C30H35N3O4 — CID 16991095

About 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide

3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991095) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991095
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C30H35N3O4/c1-35-26-20-23(21-27(36-2)29(26)37-3)30(34)31-18-11-5-8-16-28-32-24-14-9-10-15-25(24)33(28)19-17-22-12-6-4-7-13-22/h4,6-7,9-10,12-15,20-21H,5,8,11,16-19H2,1-3H3,(H,31,34)
• InChIKey: WFYBELDQXPPIRX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide (CID 16991095) is 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCc2ccccc2)cc(OC)c1OC.

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

The InChIKey is WFYBELDQXPPIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-35-26-20-23(21-27(36-2)29(26)37-3)30(34)31-18-11-5-8-16-28-32-24-14-9-10-15-25(24)33(28)19-17-22-12-6-4-7-13-22/h4,6-7,9-10,12-15,20-21H,5,8,11,16-19H2,1-3H3,(H,31,34).

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

3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 501.63 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).