[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate

C19H19NO6 — CID 2593350

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H19NO6/c1-12-4-3-5-15(13(12)2)23-10-19(22)24-9-18(21)20-14-6-7-16-17(8-14)26-11-25-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyFQOMZZDSPCPHFQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.59
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 2593350) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID2593350
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H19NO6/c1-12-4-3-5-15(13(12)2)23-10-19(22)24-9-18(21)20-14-6-7-16-17(8-14)26-11-25-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyFQOMZZDSPCPHFQ-UHFFFAOYSA-N
XLogP2.59
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918852
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7522603
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 2110373
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982072
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982131
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982096
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate
CID 2468396
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982132
N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethoxyphenoxy)acetamide
CID 112978494
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853958

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate (CID 2593350) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is FQOMZZDSPCPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12-4-3-5-15(13(12)2)23-10-19(22)24-9-18(21)20-14-6-7-16-17(8-14)26-11-25-16/h3-8H,9-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 357.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 2593350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).