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3-Ethylphenyl etaqualone

CAT: 0013-GTR19224154-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224154-01Size:100 mg
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Description
3-Ethylphenyl etaqualone is a synthetic small molecule of interest in pharmacological research. It serves as a chemical tool for in vitro studies investigating the structure-activity relationships of sedative-hypnotic compounds within the quinazolinone class.
CAS Number
1556901-10-0
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C1C=2C=CC=CC2N=C (N1C3=CC=CC (=C3) CC) C
Molecular Formula
C17H16N2O
Molecular Weight
264.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Ethylphenyl etaqualone
CAS Number1556901-10-0
PubChem CID118796496
IUPAC Name3-(3-ethylphenyl)-2-methylquinazolin-4-one
Molecular FormulaC17H16N2O
Molecular Weight264.32
XLogP2.9
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity404
SMILES
CCC1=CC(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)C
InChI
InChI=1S/C17H16N2O/c1-3-13-7-6-8-14(11-13)19-12(2)18-16-10-5-4-9-15(16)17(19)20/h4-11H,3H2,1-2H3
InChIKey
LHRHPFGPORLUKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethylphenyl etaqualone
CAS: 1556901-10-0
CID: 118796496
Formula: C17H16N2O
MW: 264.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.32
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass264.126263138
Monoisotopic Mass264.126263138
Topological Polar Surface Area32.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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