2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid

C20H25N7O5 — CID 4767404

About 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 4767404) has the molecular formula C20H25N7O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 4767404
• Molecular Formula: C20H25N7O5
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.19
• IUPAC Name: 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccccc1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C20H25N7O5/c28-17(29)14-32-16-4-2-1-3-15(16)13-21-25-18-22-19(26-5-9-30-10-6-26)24-20(23-18)27-7-11-31-12-8-27/h1-4,13H,5-12,14H2,(H,28,29)(H,22,23,24,25)
• InChIKey: JXMDFPAOSYRHPI-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 134.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
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 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 4767404) is 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1.

What is the InChIKey of 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?

The InChIKey is JXMDFPAOSYRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O5/c28-17(29)14-32-16-4-2-1-3-15(16)13-21-25-18-22-19(26-5-9-30-10-6-26)24-20(23-18)27-7-11-31-12-8-27/h1-4,13H,5-12,14H2,(H,28,29)(H,22,23,24,25).

What are the key properties of 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?

2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 443.46 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4767404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).