3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C21H29NO4 — CID 42952066

IUPAC3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(OCC(O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C21H29NO4/c1-5-14-6-8-16(9-7-14)26-13-15(23)12-22-18(24)17-10-11-21(4,19(22)25)20(17,2)3/h6-9,15,17,23H,5,10-13H2,1-4H3
InChIKeyUPNQIVIAXZFFDI-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.80
Rot. Bonds6

About 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 42952066) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID42952066
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(OCC(O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C21H29NO4/c1-5-14-6-8-16(9-7-14)26-13-15(23)12-22-18(24)17-10-11-21(4,19(22)25)20(17,2)3/h6-9,15,17,23H,5,10-13H2,1-4H3
InChIKeyUPNQIVIAXZFFDI-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
(5S)-3-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570523
5-butyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 18086975
(5R)-3-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570526
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 3119515
3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 4977840
(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 94387273
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
N-cyclopropyl-2-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]acetamide
CID 60909778
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 42952066) is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CCc1ccc(OCC(O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1.
What is the InChIKey of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UPNQIVIAXZFFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-14-6-8-16(9-7-14)26-13-15(23)12-22-18(24)17-10-11-21(4,19(22)25)20(17,2)3/h6-9,15,17,23H,5,10-13H2,1-4H3.
What are the key properties of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 359.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 42952066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).