[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C21H23NO6 — CID 2110373

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H23NO6/c1-13(2)16-6-4-14(3)8-18(16)25-11-21(24)26-10-20(23)22-15-5-7-17-19(9-15)28-12-27-17/h4-9,13H,10-12H2,1-3H3,(H,22,23)
InChIKeyYQCBFBWMBAZCDL-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.41
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 2110373) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID2110373
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H23NO6/c1-13(2)16-6-4-14(3)8-18(16)25-11-21(24)26-10-20(23)22-15-5-7-17-19(9-15)28-12-27-17/h4-9,13H,10-12H2,1-3H3,(H,22,23)
InChIKeyYQCBFBWMBAZCDL-UHFFFAOYSA-N
XLogP3.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.41
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-(2,3-dimethylphenoxy)acetate
CID 2593350
[2-(3-acetylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839422
[2-(3-chloroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839443
N-(6-amino-1,3-benzodioxol-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618257
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839428
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839335
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924558
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 2110373) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is YQCBFBWMBAZCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13(2)16-6-4-14(3)8-18(16)25-11-21(24)26-10-20(23)22-15-5-7-17-19(9-15)28-12-27-17/h4-9,13H,10-12H2,1-3H3,(H,22,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 385.42 g/mol, XLogP of 3.41, 7 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-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 2110373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).