1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione

C16H19NO3 — CID 62023043

IUPAC1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
SMILESCCc1ccc(C(=O)CN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C16H19NO3/c1-2-12-7-9-13(10-8-12)14(18)11-17-15(19)5-3-4-6-16(17)20/h7-10H,2-6,11H2,1H3
InChIKeyNXSHOPYLFGAXSR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.36
Rot. Bonds4

About 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione

1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione (PubChem CID 62023043) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
PubChem CID62023043
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
SMILESCCc1ccc(C(=O)CN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C16H19NO3/c1-2-12-7-9-13(10-8-12)14(18)11-17-15(19)5-3-4-6-16(17)20/h7-10H,2-6,11H2,1H3
InChIKeyNXSHOPYLFGAXSR-UHFFFAOYSA-N
XLogP2.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023423
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023044
1-[(4-ethylphenyl)methyl]piperidine-2,6-dione
CID 82128665
1-phenacylpyrrolidine-2,5-dione
CID 717114
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione
CID 62016939
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889689
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889690
1-[2-(4-ethylphenyl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574464
1-[2-(4-ethylphenyl)-2-oxoethyl]-4-methylpyrrolidin-2-one
CID 55177462
1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62024351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione (CID 62023043) is 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione is CCc1ccc(C(=O)CN2C(=O)CCCCC2=O)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione?
The InChIKey is NXSHOPYLFGAXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-12-7-9-13(10-8-12)14(18)11-17-15(19)5-3-4-6-16(17)20/h7-10H,2-6,11H2,1H3.
What are the key properties of 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione?
1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione has a molecular weight of 273.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione is sourced from PubChem (CID 62023043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).