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

C20H27N7O2 — CID 135473436

IUPAC4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIInChI=1S/C20H27N7O2/c1-2-29-17-13-15(7-8-16(17)28)14-21-25-18-22-19(26-9-3-4-10-26)24-20(23-18)27-11-5-6-12-27/h7-8,13-14,28H,2-6,9-12H2,1H3,(H,22,23,24,25)/b21-14+
InChIKeyGWSYJRBJNMBXTL-KGENOOAVSA-N
MW397.48 g/mol
LogP2.62
Rot. Bonds7

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

4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 135473436) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
PubChem CID135473436
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIInChI=1S/C20H27N7O2/c1-2-29-17-13-15(7-8-16(17)28)14-21-25-18-22-19(26-9-3-4-10-26)24-20(23-18)27-11-5-6-12-27/h7-8,13-14,28H,2-6,9-12H2,1H3,(H,22,23,24,25)/b21-14+
InChIKeyGWSYJRBJNMBXTL-KGENOOAVSA-N
XLogP2.62
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.62
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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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
3-ethoxy-4-hydroxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829845
2-[(2E)-2-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinyl]-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine
CID 9665829
4-Methoxybenzaldehyde [4,6-di(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone
CID 5340327
2,3,4-Trimethoxybenzaldehyde (4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone
CID 9642868
2-[(E)-{2-[4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]-6-ethoxyphenol
CID 135455106
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
4-[(4,6-Bis-ethylamino-[1,3,5]triazin-2-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135524565
2-[(4,6-Di-pyrrolidin-1-yl-[1,3,5]triazin-2-yl)-hydrazonomethyl]-6-methoxy-phenol
CID 135512327
4-[(E)-{2-[4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]benzene-1,2-diol
CID 135455071
3-Hydroxy-4-methoxybenzaldehyde (4,6-di-1-pyrrolidinyl-1,3,5-triazin-2-yl)hydrazone
CID 9566528
2-[(2E)-2-(4-ethoxy-3-methoxybenzylidene)hydrazinyl]-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine
CID 9605611

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-ethoxyphenol?
The IUPAC name of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol (CID 135473436) is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(/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-ethoxyphenol?
The InChIKey is GWSYJRBJNMBXTL-KGENOOAVSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-2-29-17-13-15(7-8-16(17)28)14-21-25-18-22-19(26-9-3-4-10-26)24-20(23-18)27-11-5-6-12-27/h7-8,13-14,28H,2-6,9-12H2,1H3,(H,22,23,24,25)/b21-14+.
What are the key properties of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol?
4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 397.48 g/mol, XLogP of 2.62, 7 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-ethoxyphenol is sourced from PubChem (CID 135473436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).