dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate

C16H20N2O5 — CID 168566046

IUPACdimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)c(C)cc1NC(C)=O)C(=O)OC
InChIInChI=1S/C16H20N2O5/c1-9-6-12(17-11(3)19)13(7-10(9)2)18-14(16(21)23-5)8-15(20)22-4/h6-8,18H,1-5H3,(H,17,19)/b14-8+
InChIKeyUHWSJYUMPDXYGS-RIYZIHGNSA-N
MW320.35 g/mol
LogP1.90
Rot. Bonds5

About dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate

dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate (PubChem CID 168566046) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
PubChem CID168566046
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namedimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)c(C)cc1NC(C)=O)C(=O)OC
InChIInChI=1S/C16H20N2O5/c1-9-6-12(17-11(3)19)13(7-10(9)2)18-14(16(21)23-5)8-15(20)22-4/h6-8,18H,1-5H3,(H,17,19)/b14-8+
InChIKeyUHWSJYUMPDXYGS-RIYZIHGNSA-N
XLogP1.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.90
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-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
CID 168568282
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate
CID 168566073
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate (CID 168566046) is dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(C)c(C)cc1NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate?
The InChIKey is UHWSJYUMPDXYGS-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9-6-12(17-11(3)19)13(7-10(9)2)18-14(16(21)23-5)8-15(20)22-4/h6-8,18H,1-5H3,(H,17,19)/b14-8+.
What are the key properties of dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate?
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate has a molecular weight of 320.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate is sourced from PubChem (CID 168566046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).