dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate

C19H20N2O4 — CID 168566370

IUPACdimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1CCc1ccccn1)C(=O)OC
InChIInChI=1S/C19H20N2O4/c1-24-18(22)13-17(19(23)25-2)21-16-9-4-3-7-14(16)10-11-15-8-5-6-12-20-15/h3-9,12-13,21H,10-11H2,1-2H3/b17-13+
InChIKeyPMIOOTYHUXURJO-GHRIWEEISA-N
MW340.38 g/mol
LogP2.51
Rot. Bonds7

About dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate (PubChem CID 168566370) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
PubChem CID168566370
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namedimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1CCc1ccccn1)C(=O)OC
InChIInChI=1S/C19H20N2O4/c1-24-18(22)13-17(19(23)25-2)21-16-9-4-3-7-14(16)10-11-15-8-5-6-12-20-15/h3-9,12-13,21H,10-11H2,1-2H3/b17-13+
InChIKeyPMIOOTYHUXURJO-GHRIWEEISA-N
XLogP2.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate
CID 168567139
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
CID 168567479
methyl 2-oxo-3-pyridin-2-ylpropanoate
CID 13353658
methyl 2-hydroxy-6-(2-pyridin-2-ylethyl)benzoate
CID 46735346
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
CID 168568363
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 77076347
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
CID 168567590

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate (CID 168566370) is dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1CCc1ccccn1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate?
The InChIKey is PMIOOTYHUXURJO-GHRIWEEISA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-18(22)13-17(19(23)25-2)21-16-9-4-3-7-14(16)10-11-15-8-5-6-12-20-15/h3-9,12-13,21H,10-11H2,1-2H3/b17-13+.
What are the key properties of dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate has a molecular weight of 340.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168566370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).