dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate

C14H16N2O5 — CID 168570403

IUPACdimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(CC(N)=O)c1)C(=O)OC
InChIInChI=1S/C14H16N2O5/c1-20-13(18)8-11(14(19)21-2)16-10-5-3-4-9(6-10)7-12(15)17/h3-6,8,16H,7H2,1-2H3,(H2,15,17)/b11-8+
InChIKeyZSPPPMHNWFNGQZ-DHZHZOJOSA-N
MW292.29 g/mol
LogP0.36
Rot. Bonds6

About dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate (PubChem CID 168570403) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
PubChem CID168570403
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namedimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(CC(N)=O)c1)C(=O)OC
InChIInChI=1S/C14H16N2O5/c1-20-13(18)8-11(14(19)21-2)16-10-5-3-4-9(6-10)7-12(15)17/h3-6,8,16H,7H2,1-2H3,(H2,15,17)/b11-8+
InChIKeyZSPPPMHNWFNGQZ-DHZHZOJOSA-N
XLogP0.36
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate
CID 168567103
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate (CID 168570403) is dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(CC(N)=O)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate?
The InChIKey is ZSPPPMHNWFNGQZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-13(18)8-11(14(19)21-2)16-10-5-3-4-9(6-10)7-12(15)17/h3-6,8,16H,7H2,1-2H3,(H2,15,17)/b11-8+.
What are the key properties of dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate has a molecular weight of 292.29 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168570403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).