ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C25H35N7O4 — CID 126208499

About ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126208499) has the molecular formula C25H35N7O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126208499
• Molecular Formula: C25H35N7O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.28
• IUPAC Name: ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC
• InChI: InChI=1S/C25H35N7O4/c1-3-35-22(33)18-36-21-16-19(10-11-20(21)34-2)17-26-30-23-27-24(31-12-6-4-7-13-31)29-25(28-23)32-14-8-5-9-15-32/h10-11,16-17H,3-9,12-15,18H2,1-2H3,(H,27,28,29,30)/b26-17+
• InChIKey: QNDUNIODVKOZPI-YZSQISJMSA-N
• XLogP: 3.25
• TPSA: 114.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 126208499) is ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC.

What is the InChIKey of ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?

The InChIKey is QNDUNIODVKOZPI-YZSQISJMSA-N. The full InChI is InChI=1S/C25H35N7O4/c1-3-35-22(33)18-36-21-16-19(10-11-20(21)34-2)17-26-30-23-27-24(31-12-6-4-7-13-31)29-25(28-23)32-14-8-5-9-15-32/h10-11,16-17H,3-9,12-15,18H2,1-2H3,(H,27,28,29,30)/b26-17+.

What are the key properties of ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?

ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 497.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126208499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).