[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C19H22N4O6 — CID 41403489

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N4O6/c1-11-14(12(2)23(3)22-11)9-18(25)29-10-17(24)21-19(26)20-13-4-5-15-16(8-13)28-7-6-27-15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,20,21,24,26)
InChIKeyWTFKTEPXWJEWSX-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.24
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 41403489) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID41403489
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N4O6/c1-11-14(12(2)23(3)22-11)9-18(25)29-10-17(24)21-19(26)20-13-4-5-15-16(8-13)28-7-6-27-15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,20,21,24,26)
InChIKeyWTFKTEPXWJEWSX-UHFFFAOYSA-N
XLogP1.24
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate
CID 16561606
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 4790672
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665017
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788945
2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 78832286
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methylbenzamide
CID 46293722
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 41382461
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916747
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238561

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 41403489) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is WTFKTEPXWJEWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-11-14(12(2)23(3)22-11)9-18(25)29-10-17(24)21-19(26)20-13-4-5-15-16(8-13)28-7-6-27-15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,20,21,24,26).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 402.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 41403489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).