[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate

C25H27NO5 — CID 9019978

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC(C)(C)CC(C)(C)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H27NO5/c1-24(2,3)14-25(4,5)26-19(27)13-31-23(30)18-12-8-11-17-20(18)22(29)16-10-7-6-9-15(16)21(17)28/h6-12H,13-14H2,1-5H3,(H,26,27)
InChIKeyMLEGVRSMRDMEBC-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.95
Rot. Bonds5

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 9019978) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID9019978
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC(C)(C)CC(C)(C)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H27NO5/c1-24(2,3)14-25(4,5)26-19(27)13-31-23(30)18-12-8-11-17-20(18)22(29)16-10-7-6-9-15(16)21(17)28/h6-12H,13-14H2,1-5H3,(H,26,27)
InChIKeyMLEGVRSMRDMEBC-UHFFFAOYSA-N
XLogP3.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969611
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate (CID 9019978) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate is CC(C)(C)CC(C)(C)NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is MLEGVRSMRDMEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-24(2,3)14-25(4,5)26-19(27)13-31-23(30)18-12-8-11-17-20(18)22(29)16-10-7-6-9-15(16)21(17)28/h6-12H,13-14H2,1-5H3,(H,26,27).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 9019978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).