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

C15H18N2O5 — CID 168570363

IUPACdimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
SMILESCNC(=O)c1cccc(N/C(=C/C(=O)OC)C(=O)OC)c1C
InChIInChI=1S/C15H18N2O5/c1-9-10(14(19)16-2)6-5-7-11(9)17-12(15(20)22-4)8-13(18)21-3/h5-8,17H,1-4H3,(H,16,19)/b12-8+
InChIKeyAPPZDWWAIFZKHG-XYOKQWHBSA-N
MW306.32 g/mol
LogP1.00
Rot. Bonds5

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

dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate (PubChem CID 168570363) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
PubChem CID168570363
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namedimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
SMILESCNC(=O)c1cccc(N/C(=C/C(=O)OC)C(=O)OC)c1C
InChIInChI=1S/C15H18N2O5/c1-9-10(14(19)16-2)6-5-7-11(9)17-12(15(20)22-4)8-13(18)21-3/h5-8,17H,1-4H3,(H,16,19)/b12-8+
InChIKeyAPPZDWWAIFZKHG-XYOKQWHBSA-N
XLogP1.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.00
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-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
2-hydroxyethyl N-[2-methyl-3-(methylcarbamoyl)phenyl]carbamate
CID 79346622
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
3-[[(2R)-2-aminopropanoyl]amino]-N,2-dimethylbenzamide
CID 54996136
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
6-[2-methyl-3-(methylcarbamoyl)anilino]-6-oxohexanoic acid
CID 60940913

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate (CID 168570363) is dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate is CNC(=O)c1cccc(N/C(=C/C(=O)OC)C(=O)OC)c1C.
What is the InChIKey of dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate?
The InChIKey is APPZDWWAIFZKHG-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9-10(14(19)16-2)6-5-7-11(9)17-12(15(20)22-4)8-13(18)21-3/h5-8,17H,1-4H3,(H,16,19)/b12-8+.
What are the key properties of dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate has a molecular weight of 306.32 g/mol, XLogP of 1.00, 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-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate is sourced from PubChem (CID 168570363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).