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

C24H22Cl3N3O — CID 66528626

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

3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66528626) has the molecular formula C24H22Cl3N3O and a molecular weight of 474.82 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
• PubChem CID: 66528626
• Molecular Formula: C24H22Cl3N3O
• Molecular Weight: 474.82 g/mol
• Exact Mass: 473.08
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
• SMILES: Clc1ccc(COc2ccc(Cl)cc2CNCCCc2nc3ccccc3[nH]2)c(Cl)c1
• InChI: InChI=1S/C24H22Cl3N3O/c25-18-9-10-23(31-15-16-7-8-19(26)13-20(16)27)17(12-18)14-28-11-3-6-24-29-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,12-13,28H,3,6,11,14-15H2,(H,29,30)
• InChIKey: ZOWVCMIFVQRSKI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.82
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66528626) is 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine.

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

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine is Clc1ccc(COc2ccc(Cl)cc2CNCCCc2nc3ccccc3[nH]2)c(Cl)c1.

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

The InChIKey is ZOWVCMIFVQRSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O/c25-18-9-10-23(31-15-16-7-8-19(26)13-20(16)27)17(12-18)14-28-11-3-6-24-29-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,12-13,28H,3,6,11,14-15H2,(H,29,30).

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

3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 474.82 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).