2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol

C23H25Br2N7O2 — CID 4224176

About 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol

2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol (PubChem CID 4224176) has the molecular formula C23H25Br2N7O2 and a molecular weight of 591.31 g/mol. Its IUPAC name is 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol
• PubChem CID: 4224176
• Molecular Formula: C23H25Br2N7O2
• Molecular Weight: 591.31 g/mol
• Exact Mass: 589.04
• IUPAC Name: 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol
• SMILES: CCOc1cc(Br)c(Br)c(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1O
• InChI: InChI=1S/C23H25Br2N7O2/c1-2-34-18-13-17(24)19(25)16(20(18)33)14-26-31-22-28-21(27-15-9-5-3-6-10-15)29-23(30-22)32-11-7-4-8-12-32/h3,5-6,9-10,13-14,33H,2,4,7-8,11-12H2,1H3,(H2,27,28,29,30,31)
• InChIKey: CITDFDZTJHKXCC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.31
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol?

The IUPAC name of 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol (CID 4224176) is 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol.

What is the SMILES notation for 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol?

The canonical SMILES for 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol is CCOc1cc(Br)c(Br)c(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1O.

What is the InChIKey of 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol?

The InChIKey is CITDFDZTJHKXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N7O2/c1-2-34-18-13-17(24)19(25)16(20(18)33)14-26-31-22-28-21(27-15-9-5-3-6-10-15)29-23(30-22)32-11-7-4-8-12-32/h3,5-6,9-10,13-14,33H,2,4,7-8,11-12H2,1H3,(H2,27,28,29,30,31).

What are the key properties of 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol?

2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol has a molecular weight of 591.31 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol is sourced from PubChem (CID 4224176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).