2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C32H42N6O3 — CID 24799467

About 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24799467) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• PubChem CID: 24799467
• Molecular Formula: C32H42N6O3
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.33
• IUPAC Name: 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• SMILES: Cc1cc(C)cc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
• InChI: InChI=1S/C32H42N6O3/c1-23-17-24(2)19-27(18-23)37(11-14-39)21-26-6-7-28-30(20-26)38(22-29-31(40)8-5-25(3)34-29)32(35-28)33-9-4-10-36-12-15-41-16-13-36/h5-8,17-20,39-40H,4,9-16,21-22H2,1-3H3,(H,33,35)
• InChIKey: GMRRTLYAFOKKLM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 98.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The IUPAC name of 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24799467) is 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

What is the SMILES notation for 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The canonical SMILES for 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.

What is the InChIKey of 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

The InChIKey is GMRRTLYAFOKKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-23-17-24(2)19-27(18-23)37(11-14-39)21-26-6-7-28-30(20-26)38(22-29-31(40)8-5-25(3)34-29)32(35-28)33-9-4-10-36-12-15-41-16-13-36/h5-8,17-20,39-40H,4,9-16,21-22H2,1-3H3,(H,33,35).

What are the key properties of 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?

2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 558.73 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24799467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).