3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione

C21H29NO4 — CID 51134068

IUPAC3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione
SMILESCc1cccc(C)c1OCC(O)CN1C(=O)CC2(CCCCC2)CC1=O
InChIInChI=1S/C21H29NO4/c1-15-7-6-8-16(2)20(15)26-14-17(23)13-22-18(24)11-21(12-19(22)25)9-4-3-5-10-21/h6-8,17,23H,3-5,9-14H2,1-2H3
InChIKeyJKFAPIGSUDQEAU-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione

3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione (PubChem CID 51134068) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione
PubChem CID51134068
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione
SMILESCc1cccc(C)c1OCC(O)CN1C(=O)CC2(CCCCC2)CC1=O
InChIInChI=1S/C21H29NO4/c1-15-7-6-8-16(2)20(15)26-14-17(23)13-22-18(24)11-21(12-19(22)25)9-4-3-5-10-21/h6-8,17,23H,3-5,9-14H2,1-2H3
InChIKeyJKFAPIGSUDQEAU-UHFFFAOYSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 39972533
2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 75858651
2-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579870
2-[(2R)-2-hydroxy-3-phenoxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 92794551
3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 56509405
3-[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 97012071
3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 95352235
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087097
1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-ethylimidazolidin-4-one
CID 119049026
2-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579986
2-[3-(4-acetylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087088

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione (CID 51134068) is 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione is Cc1cccc(C)c1OCC(O)CN1C(=O)CC2(CCCCC2)CC1=O.
What is the InChIKey of 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione?
The InChIKey is JKFAPIGSUDQEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15-7-6-8-16(2)20(15)26-14-17(23)13-22-18(24)11-21(12-19(22)25)9-4-3-5-10-21/h6-8,17,23H,3-5,9-14H2,1-2H3.
What are the key properties of 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione?
3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione has a molecular weight of 359.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 51134068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).