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

C23H27N3O6 — CID 4243097

IUPACmethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C23H27N3O6/c1-15-6-5-7-18(16(15)2)25-21(27)10-11-22(28)26-24-13-17-8-9-19(20(12-17)30-3)32-14-23(29)31-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyJDXXELQWBFTNIH-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.73
Rot. Bonds10

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

methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 4243097) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID4243097
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Namemethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C23H27N3O6/c1-15-6-5-7-18(16(15)2)25-21(27)10-11-22(28)26-24-13-17-8-9-19(20(12-17)30-3)32-14-23(29)31-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyJDXXELQWBFTNIH-UHFFFAOYSA-N
XLogP2.73
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8990286
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3376080
N'-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 17202138
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3357338
N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 3901107
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126263759
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3460945
methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4019862
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 4243097) is methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OC.
What is the InChIKey of methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is JDXXELQWBFTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-15-6-5-7-18(16(15)2)25-21(27)10-11-22(28)26-24-13-17-8-9-19(20(12-17)30-3)32-14-23(29)31-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 441.48 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 4243097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).