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

C21H21NO5 — CID 7395615

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1=COCCO1
InChIInChI=1S/C21H21NO5/c23-20(16-27-21(24)19-15-25-11-12-26-19)22(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-10,15H,11-14,16H2
InChIKeyQQEMZVGPXWMJNI-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.65
Rot. Bonds7

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

[2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395615) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395615
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1=COCCO1
InChIInChI=1S/C21H21NO5/c23-20(16-27-21(24)19-15-25-11-12-26-19)22(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-10,15H,11-14,16H2
InChIKeyQQEMZVGPXWMJNI-UHFFFAOYSA-N
XLogP2.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1,2-diphenylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8520166
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997
[2-(dibenzylamino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663083
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491157
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341213
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763058
[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 4845023
[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504988
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-(3-acetamidoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825491

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395615) is [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1=COCCO1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QQEMZVGPXWMJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c23-20(16-27-21(24)19-15-25-11-12-26-19)22(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-10,15H,11-14,16H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).