[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

C19H19NO6 — CID 2595943

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H19NO6/c1-12-3-5-15(7-13(12)2)23-10-19(22)24-9-18(21)20-14-4-6-16-17(8-14)26-11-25-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeySMMVJPOMCCCHOV-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.59
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 2595943) 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-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID2595943
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H19NO6/c1-12-3-5-15(7-13(12)2)23-10-19(22)24-9-18(21)20-14-4-6-16-17(8-14)26-11-25-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeySMMVJPOMCCCHOV-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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2524029
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593350
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853958
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]acetamide
CID 110615491
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 2110373
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 2097342

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 2595943) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is SMMVJPOMCCCHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12-3-5-15(7-13(12)2)23-10-19(22)24-9-18(21)20-14-4-6-16-17(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-(3,4-dimethylphenoxy)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-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-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 2595943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).