ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate

C22H25N3O6 — CID 3348164

IUPACethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C22H25N3O6/c1-3-30-22(28)15-31-19-6-4-5-16(13-19)14-23-25-21(27)12-11-20(26)24-17-7-9-18(29-2)10-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMHTNFERDGDTGBJ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.51
Rot. Bonds11

About ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3348164) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3348164
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nameethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C22H25N3O6/c1-3-30-22(28)15-31-19-6-4-5-16(13-19)14-23-25-21(27)12-11-20(26)24-17-7-9-18(29-2)10-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMHTNFERDGDTGBJ-UHFFFAOYSA-N
XLogP2.51
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.51
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

methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3916710
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4019862
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126160371
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
ethyl 2-[3-[[2-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 5222615
N-[(E)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126381101
N'-[(3-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 4264592
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126260895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3348164) is ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is MHTNFERDGDTGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-3-30-22(28)15-31-19-6-4-5-16(13-19)14-23-25-21(27)12-11-20(26)24-17-7-9-18(29-2)10-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 427.46 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3348164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).