2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione

C22H31NO4 — CID 18205470

IUPAC2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CN1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C22H31NO4/c1-15-11-16(21(2,3)4)7-8-18(15)27-14-17(24)13-23-19(25)12-22(20(23)26)9-5-6-10-22/h7-8,11,17,24H,5-6,9-10,12-14H2,1-4H3
InChIKeyANQQBMHTGXJBAC-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.35
Rot. Bonds5

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

2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 18205470) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID18205470
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CN1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C22H31NO4/c1-15-11-16(21(2,3)4)7-8-18(15)27-14-17(24)13-23-19(25)12-22(20(23)26)9-5-6-10-22/h7-8,11,17,24H,5-6,9-10,12-14H2,1-4H3
InChIKeyANQQBMHTGXJBAC-UHFFFAOYSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.35
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-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579986
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087097
2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 46613459
2-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 46613471
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-5,5-diethylimidazolidine-2,4-dione
CID 18086988
2-[(2R)-2-hydroxy-3-phenoxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 92794551
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
2-[3-(4-acetylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087088
2-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579870
2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 75858651
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-1-methylpyrimidine-2,4-dione
CID 42888829
2-(2-hydroxy-4-methylpentyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 107155565

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 18205470) is 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione is Cc1cc(C(C)(C)C)ccc1OCC(O)CN1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is ANQQBMHTGXJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15-11-16(21(2,3)4)7-8-18(15)27-14-17(24)13-23-19(25)12-22(20(23)26)9-5-6-10-22/h7-8,11,17,24H,5-6,9-10,12-14H2,1-4H3.
What are the key properties of 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 373.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 18205470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).