[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H19NO5 — CID 2338196

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C16H19NO5/c1-11(2)12-3-5-13(6-4-12)17-15(18)10-22-16(19)14-9-20-7-8-21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyMJINXVWUECISLR-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.18
Rot. Bonds5

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2338196) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2338196
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C16H19NO5/c1-11(2)12-3-5-13(6-4-12)17-15(18)10-22-16(19)14-9-20-7-8-21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyMJINXVWUECISLR-UHFFFAOYSA-N
XLogP2.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18077698
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962
(2-Anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2488438
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2652291
[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2673842
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
[1-(2-Cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5024606
N,N-dimethylformamide;[2-(2-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16241528
N-(2-tert-butylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17477332
2-methoxy-N-[4-(propan-2-yl)phenyl]acetamide
CID 755292

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2338196) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is MJINXVWUECISLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-11(2)12-3-5-13(6-4-12)17-15(18)10-22-16(19)14-9-20-7-8-21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2338196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).