[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C21H19NO5 — CID 7969697

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19NO5/c1-12(2)10-22-17(23)11-27-21(26)16-9-5-8-15-18(16)20(25)14-7-4-3-6-13(14)19(15)24/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChIKeyIREDAIOUABZBIU-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.39
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7969697) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID7969697
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19NO5/c1-12(2)10-22-17(23)11-27-21(26)16-9-5-8-15-18(16)20(25)14-7-4-3-6-13(14)19(15)24/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChIKeyIREDAIOUABZBIU-UHFFFAOYSA-N
XLogP2.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969611
[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-(furan-2-ylmethylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969840
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 7969697) is [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is CC(C)CNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is IREDAIOUABZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12(2)10-22-17(23)11-27-21(26)16-9-5-8-15-18(16)20(25)14-7-4-3-6-13(14)19(15)24/h3-9,12H,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7969697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).