2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine

C25H26ClN3O2 — CID 66527386

About 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 66527386) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
• PubChem CID: 66527386
• Molecular Formula: C25H26ClN3O2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.17
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
• SMILES: COc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C25H26ClN3O2/c1-17-6-5-7-18(12-17)16-31-25-20(26)13-19(14-23(25)30-2)15-27-11-10-24-28-21-8-3-4-9-22(21)29-24/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,29)
• InChIKey: PBLLFQKIHVABLB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	5.44
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-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine (CID 66527386) is 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine is COc1cc(CNCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(C)c1.

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

The InChIKey is PBLLFQKIHVABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-17-6-5-7-18(12-17)16-31-25-20(26)13-19(14-23(25)30-2)15-27-11-10-24-28-21-8-3-4-9-22(21)29-24/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,29).

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

2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 435.96 g/mol, XLogP of 5.44, 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-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 66527386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).