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

C22H29N7O2 — CID 137126682

IUPAC4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
SMILESC=CCc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1O
InChIInChI=1S/C22H29N7O2/c1-3-8-17-13-16(14-18(31-2)19(17)30)15-23-27-20-24-21(28-9-4-5-10-28)26-22(25-20)29-11-6-7-12-29/h3,13-15,30H,1,4-12H2,2H3,(H,24,25,26,27)/b23-15+
InChIKeyMSJQHUXHAHHQMX-HZHRSRAPSA-N
MW423.52 g/mol
LogP2.96
Rot. Bonds8

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

4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol (PubChem CID 137126682) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
PubChem CID137126682
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
SMILESC=CCc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1O
InChIInChI=1S/C22H29N7O2/c1-3-8-17-13-16(14-18(31-2)19(17)30)15-23-27-20-24-21(28-9-4-5-10-28)26-22(25-20)29-11-6-7-12-29/h3,13-15,30H,1,4-12H2,2H3,(H,24,25,26,27)/b23-15+
InChIKeyMSJQHUXHAHHQMX-HZHRSRAPSA-N
XLogP2.96
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.96
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
CID 137117270
[4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6010869
[4-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 4104126
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206
2-methoxy-6-prop-2-enyl-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 136704845
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090
N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870787
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135536617
N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3632135
2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 136748053
2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4597499

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-methoxy-6-prop-2-enylphenol?
The IUPAC name of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol (CID 137126682) is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol.
What is the SMILES notation for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol?
The canonical SMILES for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol is C=CCc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1O.
What is the InChIKey of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol?
The InChIKey is MSJQHUXHAHHQMX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-3-8-17-13-16(14-18(31-2)19(17)30)15-23-27-20-24-21(28-9-4-5-10-28)26-22(25-20)29-11-6-7-12-29/h3,13-15,30H,1,4-12H2,2H3,(H,24,25,26,27)/b23-15+.
What are the key properties of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol?
4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol has a molecular weight of 423.52 g/mol, XLogP of 2.96, 8 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-methoxy-6-prop-2-enylphenol is sourced from PubChem (CID 137126682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).