[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H21NO5 — CID 71823090

IUPAC[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C20H21NO5/c1-13(2)14-6-5-7-15(10-14)21-19(22)12-25-20(23)18-11-24-16-8-3-4-9-17(16)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,21,22)
InChIKeyGAWRLILXYXURNR-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.13
Rot. Bonds5

About [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 71823090) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID71823090
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C20H21NO5/c1-13(2)14-6-5-7-15(10-14)21-19(22)12-25-20(23)18-11-24-16-8-3-4-9-17(16)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,21,22)
InChIKeyGAWRLILXYXURNR-UHFFFAOYSA-N
XLogP3.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862173
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2614581
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 71823090) is [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is GAWRLILXYXURNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(2)14-6-5-7-15(10-14)21-19(22)12-25-20(23)18-11-24-16-8-3-4-9-17(16)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 71823090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).