3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine

C26H26Cl3N3O2 — CID 66538056

About 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine (PubChem CID 66538056) has the molecular formula C26H26Cl3N3O2 and a molecular weight of 518.87 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66538056
• Molecular Formula: C26H26Cl3N3O2
• Molecular Weight: 518.87 g/mol
• Exact Mass: 517.11
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
• SMILES: CCOc1cc(CNCCCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H26Cl3N3O2/c1-2-33-24-13-18(15-30-11-5-8-26-31-22-6-3-4-7-23(22)32-26)20(28)14-25(24)34-16-17-9-10-19(27)21(29)12-17/h3-4,6-7,9-10,12-14,30H,2,5,8,11,15-16H2,1H3,(H,31,32)
• InChIKey: NXAQTOHLBDWQDD-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.87
LogP ≤ 5	7.22
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 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine (CID 66538056) is 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine is CCOc1cc(CNCCCc2nc3ccccc3[nH]2)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

The InChIKey is NXAQTOHLBDWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N3O2/c1-2-33-24-13-18(15-30-11-5-8-26-31-22-6-3-4-7-23(22)32-26)20(28)14-25(24)34-16-17-9-10-19(27)21(29)12-17/h3-4,6-7,9-10,12-14,30H,2,5,8,11,15-16H2,1H3,(H,31,32).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine has a molecular weight of 518.87 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66538056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).