[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C23H25NO8 — CID 43026289

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25NO8/c1-14(16-4-6-19-21(10-16)30-9-8-29-19)24-22(26)12-32-23(27)13-31-18-7-5-17(15(2)25)11-20(18)28-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyKXUBAPCOOHNVTK-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.47
Rot. Bonds9

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 43026289) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID43026289
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25NO8/c1-14(16-4-6-19-21(10-16)30-9-8-29-19)24-22(26)12-32-23(27)13-31-18-7-5-17(15(2)25)11-20(18)28-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyKXUBAPCOOHNVTK-UHFFFAOYSA-N
XLogP2.47
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327209
2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 8808316
2-(4-cyano-2-methoxyphenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 9459191
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503174
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667457
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902728
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526164
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 8812952
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7732618
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318596
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 43026289) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is KXUBAPCOOHNVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-14(16-4-6-19-21(10-16)30-9-8-29-19)24-22(26)12-32-23(27)13-31-18-7-5-17(15(2)25)11-20(18)28-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 443.45 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 43026289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).