2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine

C25H25BrFN3O2 — CID 66527042

About 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 66527042) has the molecular formula C25H25BrFN3O2 and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
• PubChem CID: 66527042
• Molecular Formula: C25H25BrFN3O2
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.11
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
• SMILES: CCOc1cc(CNCCc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H25BrFN3O2/c1-2-31-23-14-18(13-20(26)25(23)32-16-17-7-9-19(27)10-8-17)15-28-12-11-24-29-21-5-3-4-6-22(21)30-24/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,29,30)
• InChIKey: HIIPKIXSOMKVPP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine (CID 66527042) is 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine is CCOc1cc(CNCCc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine?

The InChIKey is HIIPKIXSOMKVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN3O2/c1-2-31-23-14-18(13-20(26)25(23)32-16-17-7-9-19(27)10-8-17)15-28-12-11-24-29-21-5-3-4-6-22(21)30-24/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,29,30).

What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine?

2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 498.40 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 66527042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).