methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C22H25N3O6 — CID 3357338

IUPACmethyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H25N3O6/c1-14-5-7-17(15(2)9-14)24-20(26)11-21(27)25-23-12-16-6-8-18(19(10-16)29-3)31-13-22(28)30-4/h5-10,12H,11,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHYGRXRXCDZNQRW-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.34
Rot. Bonds9

About methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 3357338) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID3357338
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Namemethyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H25N3O6/c1-14-5-7-17(15(2)9-14)24-20(26)11-21(27)25-23-12-16-6-8-18(19(10-16)29-3)31-13-22(28)30-4/h5-10,12H,11,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHYGRXRXCDZNQRW-UHFFFAOYSA-N
XLogP2.34
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

N-butyl-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126175724
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
methyl 2-[2-bromo-4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5233149
N-(2,4-dimethylphenyl)-2-[4-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 110840988
N'-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 5078309
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3685018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 3357338) is methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc1OC.
What is the InChIKey of methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is HYGRXRXCDZNQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-14-5-7-17(15(2)9-14)24-20(26)11-21(27)25-23-12-16-6-8-18(19(10-16)29-3)31-13-22(28)30-4/h5-10,12H,11,13H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 427.46 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 3357338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).