3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione

C21H29NO3 — CID 90786668

IUPAC3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)NC2(CCC(CO)CC2)C1=O
InChIInChI=1S/C21H29NO3/c1-4-15-10-13(3)11-16(5-2)17(15)18-19(24)21(22-20(18)25)8-6-14(12-23)7-9-21/h10-11,14,18,23H,4-9,12H2,1-3H3,(H,22,25)
InChIKeyKWGSGQCQXMRPJE-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.82
Rot. Bonds4

About 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione

3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 90786668) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
PubChem CID90786668
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)NC2(CCC(CO)CC2)C1=O
InChIInChI=1S/C21H29NO3/c1-4-15-10-13(3)11-16(5-2)17(15)18-19(24)21(22-20(18)25)8-6-14(12-23)7-9-21/h10-11,14,18,23H,4-9,12H2,1-3H3,(H,22,25)
InChIKeyKWGSGQCQXMRPJE-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 91082578
5-cyclopropyl-3-(2-ethyl-4,6-dimethylphenyl)-5-methylpyrrolidine-2,4-dione
CID 68706925
3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione
CID 69449764
8-[(E)-prop-1-enoxy]-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 141228401
3-(4-cyclopropyl-2,6-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91212908
3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione
CID 69445001
3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 91599739
3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 77256763
3-(2-ethyl-4,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]decan-2-one
CID 143050037
ethyl 8-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 123163602
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 58031200

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione (CID 90786668) is 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione is CCc1cc(C)cc(CC)c1C1C(=O)NC2(CCC(CO)CC2)C1=O.
What is the InChIKey of 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is KWGSGQCQXMRPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-15-10-13(3)11-16(5-2)17(15)18-19(24)21(22-20(18)25)8-6-14(12-23)7-9-21/h10-11,14,18,23H,4-9,12H2,1-3H3,(H,22,25).
What are the key properties of 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 343.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 90786668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).