N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide

C29H33N3O3 — CID 16990313

About N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide

N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide (PubChem CID 16990313) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
• PubChem CID: 16990313
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
• SMILES: COc1cccc(OCCn2c(CCCCCNC(=O)c3cccc(C)c3)nc3ccccc32)c1
• InChI: InChI=1S/C29H33N3O3/c1-22-10-8-11-23(20-22)29(33)30-17-7-3-4-16-28-31-26-14-5-6-15-27(26)32(28)18-19-35-25-13-9-12-24(21-25)34-2/h5-6,8-15,20-21H,3-4,7,16-19H2,1-2H3,(H,30,33)
• InChIKey: VPIXEABKPIBGPA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?

The IUPAC name of N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide (CID 16990313) is N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide.

What is the SMILES notation for N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?

The canonical SMILES for N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide is COc1cccc(OCCn2c(CCCCCNC(=O)c3cccc(C)c3)nc3ccccc32)c1.

What is the InChIKey of N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?

The InChIKey is VPIXEABKPIBGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-22-10-8-11-23(20-22)29(33)30-17-7-3-4-16-28-31-26-14-5-6-15-27(26)32(28)18-19-35-25-13-9-12-24(21-25)34-2/h5-6,8-15,20-21H,3-4,7,16-19H2,1-2H3,(H,30,33).

What are the key properties of N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?

N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide is sourced from PubChem (CID 16990313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).