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

C31H40N6O2 — CID 11168530

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

2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 11168530) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• PubChem CID: 11168530
• Molecular Formula: C31H40N6O2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32
• IUPAC Name: 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• SMILES: Cc1cc(C)cc(N(CCO)Cc2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
• InChI: InChI=1S/C31H40N6O2/c1-21-15-22(2)17-26(16-21)36(13-14-38)19-24-6-7-27-29(18-24)37(20-28-30(39)8-5-23(3)32-28)31(34-27)33-25-9-11-35(4)12-10-25/h5-8,15-18,25,38-39H,9-14,19-20H2,1-4H3,(H,33,34)
• InChIKey: DFRQRIIOETWHFT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 89.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 11168530) is 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

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

The canonical SMILES for 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(N(CCO)Cc2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.

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

The InChIKey is DFRQRIIOETWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-21-15-22(2)17-26(16-21)36(13-14-38)19-24-6-7-27-29(18-24)37(20-28-30(39)8-5-23(3)32-28)31(34-27)33-25-9-11-35(4)12-10-25/h5-8,15-18,25,38-39H,9-14,19-20H2,1-4H3,(H,33,34).

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

2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 528.70 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 11168530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).