N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide

C21H22N6O4 — CID 136740593

IUPACN-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide
SMILESCOc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H22N6O4/c1-13-4-6-16(14(2)8-13)24-20(29)12-31-17-7-5-15(9-18(17)30-3)10-22-26-21-25-19(28)11-23-27-21/h4-11H,12H2,1-3H3,(H,24,29)(H2,25,26,27,28)/b22-10+
InChIKeyWGRHVVFRUGAZQD-LSHDLFTRSA-N
MW422.45 g/mol
LogP2.25
Rot. Bonds8

About N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide

N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide (PubChem CID 136740593) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide
PubChem CID136740593
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide
SMILESCOc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H22N6O4/c1-13-4-6-16(14(2)8-13)24-20(29)12-31-17-7-5-15(9-18(17)30-3)10-22-26-21-25-19(28)11-23-27-21/h4-11H,12H2,1-3H3,(H,24,29)(H2,25,26,27,28)/b22-10+
InChIKeyWGRHVVFRUGAZQD-LSHDLFTRSA-N
XLogP2.25
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-2-[4-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 110840988
3-[(2E)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733216
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3357338
3-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136859969
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238
2-[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 136740591
N-butyl-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126175724
2-[4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126020516
[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 136733729
N'-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 5078309
N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126168398
N'-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126158149

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide (CID 136740593) is N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide is COc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide?
The InChIKey is WGRHVVFRUGAZQD-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-13-4-6-16(14(2)8-13)24-20(29)12-31-17-7-5-15(9-18(17)30-3)10-22-26-21-25-19(28)11-23-27-21/h4-11H,12H2,1-3H3,(H,24,29)(H2,25,26,27,28)/b22-10+.
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide?
N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide has a molecular weight of 422.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 136740593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).