[2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate

C18H25NO4 — CID 618795

IUPAC[2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate
SMILESCCCCCCCC(=O)Nc1ccccc1C(=O)COC(C)=O
InChIInChI=1S/C18H25NO4/c1-3-4-5-6-7-12-18(22)19-16-11-9-8-10-15(16)17(21)13-23-14(2)20/h8-11H,3-7,12-13H2,1-2H3,(H,19,22)
InChIKeyJQNFSIHQPHNRNX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.73
Rot. Bonds10

About [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate

[2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate (PubChem CID 618795) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate
PubChem CID618795
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate
SMILESCCCCCCCC(=O)Nc1ccccc1C(=O)COC(C)=O
InChIInChI=1S/C18H25NO4/c1-3-4-5-6-7-12-18(22)19-16-11-9-8-10-15(16)17(21)13-23-14(2)20/h8-11H,3-7,12-13H2,1-2H3,(H,19,22)
InChIKeyJQNFSIHQPHNRNX-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl n-acetylanthranilate
CID 17623
2-Heptyl-3-hydroxy-4-quinolone
CID 2763159
4-Ethoxycarbonyl-2-quinolone
CID 160782
Methyl 2-[(2-methyl-1-oxopropyl)amino]benzoate
CID 829361
4-p-Tolylcarbamoyl-butyric acid 1-methyl-2-oxo-2-phenyl-ethyl ester
CID 2901381
phenacyl 6-methyl-2-oxo-1H-quinoline-4-carboxylate
CID 747118
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
3-Hydroxy-2-methyl-1,4-dihydroquinolin-4-one
CID 440982
Benzoic acid, 2-[(1-oxopropyl)amino]-, methyl ester
CID 117564
5-fluoro-2-[[(2E)-4-octoxyhepta-2,6-dienoyl]amino]benzoic acid
CID 91970404
2-Oxo-2-phenylethyl 2-hydroxyquinoline-4-carboxylate
CID 684408
2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 955509

Frequently Asked Questions

What is the IUPAC name of [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate?
The IUPAC name of [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate (CID 618795) is [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate is CCCCCCCC(=O)Nc1ccccc1C(=O)COC(C)=O.
What is the InChIKey of [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate?
The InChIKey is JQNFSIHQPHNRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-4-5-6-7-12-18(22)19-16-11-9-8-10-15(16)17(21)13-23-14(2)20/h8-11H,3-7,12-13H2,1-2H3,(H,19,22).
What are the key properties of [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate?
[2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate has a molecular weight of 319.40 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(octanoylamino)phenyl]-2-oxoethyl] acetate is sourced from PubChem (CID 618795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).