4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol

C19H25N7O2 — CID 135476838

IUPAC4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIInChI=1S/C19H25N7O2/c1-28-16-12-14(6-7-15(16)27)13-20-24-17-21-18(25-8-2-3-9-25)23-19(22-17)26-10-4-5-11-26/h6-7,12-13,27H,2-5,8-11H2,1H3,(H,21,22,23,24)/b20-13+
InChIKeyGNLYYCVNUDCIJR-DEDYPNTBSA-N
MW383.46 g/mol
LogP2.23
Rot. Bonds6

About 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 135476838) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID135476838
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIInChI=1S/C19H25N7O2/c1-28-16-12-14(6-7-15(16)27)13-20-24-17-21-18(25-8-2-3-9-25)23-19(22-17)26-10-4-5-11-26/h6-7,12-13,27H,2-5,8-11H2,1H3,(H,21,22,23,24)/b20-13+
InChIKeyGNLYYCVNUDCIJR-DEDYPNTBSA-N
XLogP2.23
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol (CID 135476838) is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O.
What is the InChIKey of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is GNLYYCVNUDCIJR-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-28-16-12-14(6-7-15(16)27)13-20-24-17-21-18(25-8-2-3-9-25)23-19(22-17)26-10-4-5-11-26/h6-7,12-13,27H,2-5,8-11H2,1H3,(H,21,22,23,24)/b20-13+.
What are the key properties of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 383.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 135476838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).