[2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H21NO5 — CID 5180784

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H21NO5/c1-3-12(2)13-4-6-14(7-5-13)18-16(19)11-23-17(20)15-10-21-8-9-22-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,18,19)
InChIKeyATBZTBQLMGSAKP-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.57
Rot. Bonds6

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

[2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 5180784) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID5180784
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H21NO5/c1-3-12(2)13-4-6-14(7-5-13)18-16(19)11-23-17(20)15-10-21-8-9-22-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,18,19)
InChIKeyATBZTBQLMGSAKP-UHFFFAOYSA-N
XLogP2.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.57
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-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 5180784) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is ATBZTBQLMGSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-12(2)13-4-6-14(7-5-13)18-16(19)11-23-17(20)15-10-21-8-9-22-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 5180784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).