[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C20H21NO5 — CID 2580291

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO5/c1-13(2)15-5-3-4-6-16(15)21-19(22)12-26-20(23)14-7-8-17-18(11-14)25-10-9-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyMNGCXBQBZOBOLQ-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.38
Rot. Bonds5

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2580291) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2580291
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO5/c1-13(2)15-5-3-4-6-16(15)21-19(22)12-26-20(23)14-7-8-17-18(11-14)25-10-9-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyMNGCXBQBZOBOLQ-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41153718
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491198
[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828825
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2580291) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is MNGCXBQBZOBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(2)15-5-3-4-6-16(15)21-19(22)12-26-20(23)14-7-8-17-18(11-14)25-10-9-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2580291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).