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

C23H23NO5 — CID 9019973

IUPAC[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCCCCCCNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H23NO5/c1-2-3-4-7-13-24-19(25)14-29-23(28)18-12-8-11-17-20(18)22(27)16-10-6-5-9-15(16)21(17)26/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,24,25)
InChIKeyHXAOJSJFAXHCQM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.32
Rot. Bonds8

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

[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 9019973) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID9019973
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCCCCCCNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H23NO5/c1-2-3-4-7-13-24-19(25)14-29-23(28)18-12-8-11-17-20(18)22(27)16-10-6-5-9-15(16)21(17)26/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,24,25)
InChIKeyHXAOJSJFAXHCQM-UHFFFAOYSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969611
[2-(furan-2-ylmethylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969840
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978
[2-oxo-2-(pentylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346342
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 9019973) is [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is CCCCCCNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is HXAOJSJFAXHCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-2-3-4-7-13-24-19(25)14-29-23(28)18-12-8-11-17-20(18)22(27)16-10-6-5-9-15(16)21(17)26/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,24,25).
What are the key properties of [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 9019973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).