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

C24H22BrClFN3O2 — CID 66527287

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

2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (PubChem CID 66527287) has the molecular formula C24H22BrClFN3O2 and a molecular weight of 518.81 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
• PubChem CID: 66527287
• Molecular Formula: C24H22BrClFN3O2
• Molecular Weight: 518.81 g/mol
• Exact Mass: 517.06
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
• SMILES: COc1cc(CNCCc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C24H22BrClFN3O2/c1-31-22-11-15(13-28-9-8-23-29-20-4-2-3-5-21(20)30-23)10-18(25)24(22)32-14-16-6-7-17(27)12-19(16)26/h2-7,10-12,28H,8-9,13-14H2,1H3,(H,29,30)
• InChIKey: UIMDAMGDUMCRFK-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.81
LogP ≤ 5	6.04
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-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (CID 66527287) is 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is COc1cc(CNCCc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1Cl.

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

The InChIKey is UIMDAMGDUMCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClFN3O2/c1-31-22-11-15(13-28-9-8-23-29-20-4-2-3-5-21(20)30-23)10-18(25)24(22)32-14-16-6-7-17(27)12-19(16)26/h2-7,10-12,28H,8-9,13-14H2,1H3,(H,29,30).

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

2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine has a molecular weight of 518.81 g/mol, XLogP of 6.04, 9 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-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66527287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).