[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H17NO5 — CID 2456517

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCN(C(=O)COC(=O)C1=COCCO1)c1ccccc1
InChIInChI=1S/C15H17NO5/c1-2-16(12-6-4-3-5-7-12)14(17)11-21-15(18)13-10-19-8-9-20-13/h3-7,10H,2,8-9,11H2,1H3
InChIKeyQBSOQWGCLSDEFT-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.47
Rot. Bonds5

About [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2456517) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2456517
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCN(C(=O)COC(=O)C1=COCCO1)c1ccccc1
InChIInChI=1S/C15H17NO5/c1-2-16(12-6-4-3-5-7-12)14(17)11-21-15(18)13-10-19-8-9-20-13/h3-7,10H,2,8-9,11H2,1H3
InChIKeyQBSOQWGCLSDEFT-UHFFFAOYSA-N
XLogP1.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584018
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2121211
(2-Anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2488438
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2570844
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2652291
Methyl 2-(2-methoxy-N-phenylacetamido)propanoate
CID 4001854
N,N-dimethylformamide;[2-(2-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16241528
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367
[2-(4-Fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584074
N,N-diethyl-2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetamide
CID 7178384
Ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate
CID 7178475
2-methyl-3-(2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy)-4H-pyran-4-one
CID 49655336

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2456517) is [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCN(C(=O)COC(=O)C1=COCCO1)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QBSOQWGCLSDEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-16(12-6-4-3-5-7-12)14(17)11-21-15(18)13-10-19-8-9-20-13/h3-7,10H,2,8-9,11H2,1H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2456517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).