3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

C26H26BrN3O3 — CID 16983370

About 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983370) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16983370
• Molecular Formula: C26H26BrN3O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.12
• IUPAC Name: 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: COc1cccc(OCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c1
• InChI: InChI=1S/C26H26BrN3O3/c1-32-21-9-5-10-22(18-21)33-16-15-30-24-12-3-2-11-23(24)29-25(30)13-6-14-28-26(31)19-7-4-8-20(27)17-19/h2-5,7-12,17-18H,6,13-16H2,1H3,(H,28,31)
• InChIKey: LOEABEUOJZHXAB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	5.25
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 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16983370) is 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

What is the SMILES notation for 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The canonical SMILES for 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is COc1cccc(OCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c1.

What is the InChIKey of 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The InChIKey is LOEABEUOJZHXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-32-21-9-5-10-22(18-21)33-16-15-30-24-12-3-2-11-23(24)29-25(30)13-6-14-28-26(31)19-7-4-8-20(27)17-19/h2-5,7-12,17-18H,6,13-16H2,1H3,(H,28,31).

What are the key properties of 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 508.42 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).