[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate

C21H18N2O6 — CID 7969611

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N2O6/c1-11(2)22-21(28)23-16(24)10-29-20(27)15-9-5-8-14-17(15)19(26)13-7-4-3-6-12(13)18(14)25/h3-9,11H,10H2,1-2H3,(H2,22,23,24,28)
InChIKeyFIJLVSCEBQTVNB-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.85
Rot. Bonds4

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7969611) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID7969611
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N2O6/c1-11(2)22-21(28)23-16(24)10-29-20(27)15-9-5-8-14-17(15)19(26)13-7-4-3-6-12(13)18(14)25/h3-9,11H,10H2,1-2H3,(H2,22,23,24,28)
InChIKeyFIJLVSCEBQTVNB-UHFFFAOYSA-N
XLogP1.85
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602411
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785919
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate (CID 7969611) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is FIJLVSCEBQTVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-11(2)22-21(28)23-16(24)10-29-20(27)15-9-5-8-14-17(15)19(26)13-7-4-3-6-12(13)18(14)25/h3-9,11H,10H2,1-2H3,(H2,22,23,24,28).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7969611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).