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

C24H22Cl3N3O2 — CID 66537131

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

2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (PubChem CID 66537131) has the molecular formula C24H22Cl3N3O2 and a molecular weight of 490.82 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
• PubChem CID: 66537131
• Molecular Formula: C24H22Cl3N3O2
• Molecular Weight: 490.82 g/mol
• Exact Mass: 489.08
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
• SMILES: COc1cc(CNCCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H22Cl3N3O2/c1-31-22-10-16(13-28-9-8-24-29-20-4-2-3-5-21(20)30-24)19(27)12-23(22)32-14-15-6-7-17(25)11-18(15)26/h2-7,10-12,28H,8-9,13-14H2,1H3,(H,29,30)
• InChIKey: XDMOCTVFTQLBAI-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.82
LogP ≤ 5	6.44
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-methoxyphenyl]methyl]ethanamine?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (CID 66537131) is 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is COc1cc(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-methoxyphenyl]methyl]ethanamine?

The InChIKey is XDMOCTVFTQLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O2/c1-31-22-10-16(13-28-9-8-24-29-20-4-2-3-5-21(20)30-24)19(27)12-23(22)32-14-15-6-7-17(25)11-18(15)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-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?

2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine has a molecular weight of 490.82 g/mol, XLogP of 6.44, 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-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 66537131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).