2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine

C25H24Cl3N3O2 — CID 66537551

About 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine (PubChem CID 66537551) has the molecular formula C25H24Cl3N3O2 and a molecular weight of 504.85 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
• PubChem CID: 66537551
• Molecular Formula: C25H24Cl3N3O2
• Molecular Weight: 504.85 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
• SMILES: CCOc1cc(CNCCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H24Cl3N3O2/c1-2-32-23-11-17(14-29-10-9-25-30-21-5-3-4-6-22(21)31-25)20(28)13-24(23)33-15-16-7-8-18(26)12-19(16)27/h3-8,11-13,29H,2,9-10,14-15H2,1H3,(H,30,31)
• InChIKey: YYWRUWDSPLBVNE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.85
LogP ≤ 5	6.83
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-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine (CID 66537551) is 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine is CCOc1cc(CNCCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?

The InChIKey is YYWRUWDSPLBVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N3O2/c1-2-32-23-11-17(14-29-10-9-25-30-21-5-3-4-6-22(21)31-25)20(28)13-24(23)33-15-16-7-8-18(26)12-19(16)27/h3-8,11-13,29H,2,9-10,14-15H2,1H3,(H,30,31).

What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine?

2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine has a molecular weight of 504.85 g/mol, XLogP of 6.83, 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-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66537551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).