methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

C22H25N3O6 — CID 3460945

IUPACmethyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)ccc1OCC(=O)OC
InChIInChI=1S/C22H25N3O6/c1-3-30-19-13-16(9-10-18(19)31-15-22(28)29-2)14-23-25-21(27)12-11-20(26)24-17-7-5-4-6-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUFEVVSJPZLXXHW-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.51
Rot. Bonds11

About methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 3460945) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID3460945
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Namemethyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)ccc1OCC(=O)OC
InChIInChI=1S/C22H25N3O6/c1-3-30-19-13-16(9-10-18(19)31-15-22(28)29-2)14-23-25-21(27)12-11-20(26)24-17-7-5-4-6-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUFEVVSJPZLXXHW-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-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4019862
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3945217
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 5206383
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126258311

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (CID 3460945) is methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is UFEVVSJPZLXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-3-30-19-13-16(9-10-18(19)31-15-22(28)29-2)14-23-25-21(27)12-11-20(26)24-17-7-5-4-6-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]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 methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 3460945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).