dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate

C20H18N2O7 — CID 168569415

IUPACdimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C20H18N2O7/c1-26-18(23)10-15(20(25)27-2)22-14-6-4-3-5-13(14)19(24)21-12-7-8-16-17(9-12)29-11-28-16/h3-10,22H,11H2,1-2H3,(H,21,24)/b15-10+
InChIKeyJKPRSPKBJXGSKT-XNTDXEJSSA-N
MW398.37 g/mol
LogP2.31
Rot. Bonds6

About dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate (PubChem CID 168569415) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
PubChem CID168569415
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Namedimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C20H18N2O7/c1-26-18(23)10-15(20(25)27-2)22-14-6-4-3-5-13(14)19(24)21-12-7-8-16-17(9-12)29-11-28-16/h3-10,22H,11H2,1-2H3,(H,21,24)/b15-10+
InChIKeyJKPRSPKBJXGSKT-XNTDXEJSSA-N
XLogP2.31
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 30093549
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-phenylbenzamide
CID 110426304
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 2649687
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
1-acetyl-N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 8850769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydrazinylbenzamide
CID 62237289
dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
CID 168568423

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate (CID 168569415) is dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate?
The InChIKey is JKPRSPKBJXGSKT-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-26-18(23)10-15(20(25)27-2)22-14-6-4-3-5-13(14)19(24)21-12-7-8-16-17(9-12)29-11-28-16/h3-10,22H,11H2,1-2H3,(H,21,24)/b15-10+.
What are the key properties of dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate has a molecular weight of 398.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate is sourced from PubChem (CID 168569415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).