dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate

C14H16N2O6 — CID 168570210

IUPACdimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OCC(N)=O)cc1)C(=O)OC
InChIInChI=1S/C14H16N2O6/c1-20-13(18)7-11(14(19)21-2)16-9-3-5-10(6-4-9)22-8-12(15)17/h3-7,16H,8H2,1-2H3,(H2,15,17)/b11-7+
InChIKeyCHKWNPUZLLKALL-YRNVUSSQSA-N
MW308.29 g/mol
LogP0.19
Rot. Bonds7

About dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate (PubChem CID 168570210) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
PubChem CID168570210
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namedimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OCC(N)=O)cc1)C(=O)OC
InChIInChI=1S/C14H16N2O6/c1-20-13(18)7-11(14(19)21-2)16-9-3-5-10(6-4-9)22-8-12(15)17/h3-7,16H,8H2,1-2H3,(H2,15,17)/b11-7+
InChIKeyCHKWNPUZLLKALL-YRNVUSSQSA-N
XLogP0.19
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
2-[4-[(2-methoxyacetyl)amino]phenoxy]acetamide
CID 47156560
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168568312
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
CID 168567745
dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
CID 168565933
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate (CID 168570210) is dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OCC(N)=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate?
The InChIKey is CHKWNPUZLLKALL-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-20-13(18)7-11(14(19)21-2)16-9-3-5-10(6-4-9)22-8-12(15)17/h3-7,16H,8H2,1-2H3,(H2,15,17)/b11-7+.
What are the key properties of dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168570210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).