dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate

C17H22N2O5 — CID 168567244

IUPACdimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)C(C)C)c(C)c1)C(=O)OC
InChIInChI=1S/C17H22N2O5/c1-10(2)16(21)19-13-7-6-12(8-11(13)3)18-14(17(22)24-5)9-15(20)23-4/h6-10,18H,1-5H3,(H,19,21)/b14-9+
InChIKeyPAZSBXWFCLDYDR-NTEUORMPSA-N
MW334.37 g/mol
LogP2.23
Rot. Bonds6

About dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate

dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate (PubChem CID 168567244) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
PubChem CID168567244
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namedimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)C(C)C)c(C)c1)C(=O)OC
InChIInChI=1S/C17H22N2O5/c1-10(2)16(21)19-13-7-6-12(8-11(13)3)18-14(17(22)24-5)9-15(20)23-4/h6-10,18H,1-5H3,(H,19,21)/b14-9+
InChIKeyPAZSBXWFCLDYDR-NTEUORMPSA-N
XLogP2.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.23
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-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
CID 168568951
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate (CID 168567244) is dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(NC(=O)C(C)C)c(C)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate?
The InChIKey is PAZSBXWFCLDYDR-NTEUORMPSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)16(21)19-13-7-6-12(8-11(13)3)18-14(17(22)24-5)9-15(20)23-4/h6-10,18H,1-5H3,(H,19,21)/b14-9+.
What are the key properties of dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate?
dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate has a molecular weight of 334.37 g/mol, XLogP of 2.23, 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-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate is sourced from PubChem (CID 168567244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).