dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate

C15H19NO4 — CID 168566808

IUPACdimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(C(C)C)c1)C(=O)OC
InChIInChI=1S/C15H19NO4/c1-10(2)11-6-5-7-12(8-11)16-13(15(18)20-4)9-14(17)19-3/h5-10,16H,1-4H3/b13-9+
InChIKeyODXAILUVABCXJV-UKTHLTGXSA-N
MW277.32 g/mol
LogP2.45
Rot. Bonds5

About dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate

dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate (PubChem CID 168566808) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
PubChem CID168566808
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namedimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(C(C)C)c1)C(=O)OC
InChIInChI=1S/C15H19NO4/c1-10(2)11-6-5-7-12(8-11)16-13(15(18)20-4)9-14(17)19-3/h5-10,16H,1-4H3/b13-9+
InChIKeyODXAILUVABCXJV-UKTHLTGXSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
CID 168568043
dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate
CID 168570574

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate (CID 168566808) is dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(C(C)C)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate?
The InChIKey is ODXAILUVABCXJV-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)11-6-5-7-12(8-11)16-13(15(18)20-4)9-14(17)19-3/h5-10,16H,1-4H3/b13-9+.
What are the key properties of dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate?
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate has a molecular weight of 277.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate is sourced from PubChem (CID 168566808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).