ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate

C21H22N2O6 — CID 113178523

IUPACethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O6/c1-3-27-21(26)15-4-6-16(7-5-15)22-20(25)13-23(14(2)24)17-8-9-18-19(12-17)29-11-10-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
InChIKeyOWOSXSZDWSAXTO-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.63
Rot. Bonds6

About ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate

ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate (PubChem CID 113178523) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate
PubChem CID113178523
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O6/c1-3-27-21(26)15-4-6-16(7-5-15)22-20(25)13-23(14(2)24)17-8-9-18-19(12-17)29-11-10-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
InChIKeyOWOSXSZDWSAXTO-UHFFFAOYSA-N
XLogP2.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate
CID 113178909
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(4-fluorophenyl)acetamide
CID 113178483
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 113178476
ethyl 4-[[2-(N-acetyl-4-chloroanilino)acetyl]amino]benzoate
CID 113171636
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113178353
ethyl 4-[[2-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]acetyl]amino]benzoate
CID 113181912
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,5-dimethylphenyl)acetamide
CID 113178466
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
2-(N-acetyl-3,5-dichloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113179927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate (CID 113178523) is ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate?
The InChIKey is OWOSXSZDWSAXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-27-21(26)15-4-6-16(7-5-15)22-20(25)13-23(14(2)24)17-8-9-18-19(12-17)29-11-10-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25).
What are the key properties of ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate?
ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113178523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).