2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione

C19H25NO4 — CID 18087083

IUPAC2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCCc1ccc(OCC(O)CN2C(=O)CC3(CCCC3)C2=O)cc1
InChIInChI=1S/C19H25NO4/c1-2-14-5-7-16(8-6-14)24-13-15(21)12-20-17(22)11-19(18(20)23)9-3-4-10-19/h5-8,15,21H,2-4,9-13H2,1H3
InChIKeyUYWREGGQWKPYIS-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.31
Rot. Bonds6

About 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 18087083) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID18087083
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCCc1ccc(OCC(O)CN2C(=O)CC3(CCCC3)C2=O)cc1
InChIInChI=1S/C19H25NO4/c1-2-14-5-7-16(8-6-14)24-13-15(21)12-20-17(22)11-19(18(20)23)9-3-4-10-19/h5-8,15,21H,2-4,9-13H2,1H3
InChIKeyUYWREGGQWKPYIS-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.31
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

2-[3-(4-acetylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087088
2-[(2R)-2-hydroxy-3-phenoxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 92794551
2-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579986
2-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579870
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087097
2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 75858651
2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18205470
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
2-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 46613471
(5R)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 94799111
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 42952066
3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 18087083) is 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione is CCc1ccc(OCC(O)CN2C(=O)CC3(CCCC3)C2=O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is UYWREGGQWKPYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-14-5-7-16(8-6-14)24-13-15(21)12-20-17(22)11-19(18(20)23)9-3-4-10-19/h5-8,15,21H,2-4,9-13H2,1H3.
What are the key properties of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 331.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 18087083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).