[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate

C22H22N2O4 — CID 9231199

IUPAC[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate
SMILESCCCNC(=O)CNC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H22N2O4/c1-2-11-23-19(25)13-24-20(26)14-28-22(27)21-17-9-5-3-7-15(17)12-16-8-4-6-10-18(16)21/h3-10,12H,2,11,13-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyRKZZWUBQAHZUSJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.79
Rot. Bonds7

About [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate (PubChem CID 9231199) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate
PubChem CID9231199
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate
SMILESCCCNC(=O)CNC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H22N2O4/c1-2-11-23-19(25)13-24-20(26)14-28-22(27)21-17-9-5-3-7-15(17)12-16-8-4-6-10-18(16)21/h3-10,12H,2,11,13-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyRKZZWUBQAHZUSJ-UHFFFAOYSA-N
XLogP2.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-methylquinoline-4-carboxylate
CID 8577440
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
2-propoxyethyl anthracene-9-carboxylate
CID 86199632
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-methylbenzoate
CID 9018198
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 9330721
[2-oxo-2-(propylamino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502181
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 23876740
1-amino-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 62156009
[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 2511548
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] (2R)-2-phenylbutanoate
CID 9229981

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate (CID 9231199) is [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate is CCCNC(=O)CNC(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate?
The InChIKey is RKZZWUBQAHZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-11-23-19(25)13-24-20(26)14-28-22(27)21-17-9-5-3-7-15(17)12-16-8-4-6-10-18(16)21/h3-10,12H,2,11,13-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate?
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate is sourced from PubChem (CID 9231199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).