[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate

C21H22N2O5 — CID 2422081

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C21H22N2O5/c1-21(2,3)23-20(26)22-17(24)12-28-18(25)10-14-11-27-16-9-8-13-6-4-5-7-15(13)19(14)16/h4-9,11H,10,12H2,1-3H3,(H2,22,23,24,26)
InChIKeyAGWZYGJLFCPJMD-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.30
Rot. Bonds4

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 2422081) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID2422081
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C21H22N2O5/c1-21(2,3)23-20(26)22-17(24)12-28-18(25)10-14-11-27-16-9-8-13-6-4-5-7-15(13)19(14)16/h4-9,11H,10,12H2,1-3H3,(H2,22,23,24,26)
InChIKeyAGWZYGJLFCPJMD-UHFFFAOYSA-N
XLogP3.30
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 2422081) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate is CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is AGWZYGJLFCPJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-21(2,3)23-20(26)22-17(24)12-28-18(25)10-14-11-27-16-9-8-13-6-4-5-7-15(13)19(14)16/h4-9,11H,10,12H2,1-3H3,(H2,22,23,24,26).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 382.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 2422081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).