methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate

C21H22N2O6 — CID 27833410

IUPACmethyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H22N2O6/c1-3-23(20(25)14-4-6-15(7-5-14)21(26)27-2)13-19(24)22-16-8-9-17-18(12-16)29-11-10-28-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,24)
InChIKeyMUYPPZFHEMKPLR-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate

methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate (PubChem CID 27833410) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
PubChem CID27833410
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H22N2O6/c1-3-23(20(25)14-4-6-15(7-5-14)21(26)27-2)13-19(24)22-16-8-9-17-18(12-16)29-11-10-28-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,24)
InChIKeyMUYPPZFHEMKPLR-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate with MolForge

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Related Compounds

4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 27833473
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-oxochromene-7-carboxamide
CID 166232496
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-4-carboxylic acid
CID 122055045
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate (CID 27833410) is methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate?
The InChIKey is MUYPPZFHEMKPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-23(20(25)14-4-6-15(7-5-14)21(26)27-2)13-19(24)22-16-8-9-17-18(12-16)29-11-10-28-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate?
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate is sourced from PubChem (CID 27833410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).