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

C21H22N2O6 — CID 113178909

IUPACethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)C(C)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-3-27-21(26)15-4-7-17(8-5-15)23(14(2)24)13-20(25)22-16-6-9-18-19(12-16)29-11-10-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
InChIKeyWQIOJGPFRIHOLB-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.63
Rot. Bonds6

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

ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate (PubChem CID 113178909) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate
PubChem CID113178909
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)C(C)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-3-27-21(26)15-4-7-17(8-5-15)23(14(2)24)13-20(25)22-16-6-9-18-19(12-16)29-11-10-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
InChIKeyWQIOJGPFRIHOLB-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-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate
CID 113178523
ethyl 4-[[2-(N-acetyl-4-chloroanilino)acetyl]amino]benzoate
CID 113171636
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
2-(N-acetyl-4-ethylanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113169371
2-(N-acetyl-3,5-dichloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113179927
[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-(4-fluorophenyl)acetamide
CID 113178483
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 113178476
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113133087
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate (CID 113178909) is ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is WQIOJGPFRIHOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-27-21(26)15-4-7-17(8-5-15)23(14(2)24)13-20(25)22-16-6-9-18-19(12-16)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-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate?
ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]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-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113178909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).