3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H33N3O4 — CID 26142331

IUPAC3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(OC)cc3O)CC2)C1=O
InChIInChI=1S/C22H33N3O4/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-17-6-7-18(29-4)14-19(17)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3
InChIKeyWYWFEKNOCLSNES-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.07
Rot. Bonds7

About 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26142331) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26142331
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(OC)cc3O)CC2)C1=O
InChIInChI=1S/C22H33N3O4/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-17-6-7-18(29-4)14-19(17)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3
InChIKeyWYWFEKNOCLSNES-UHFFFAOYSA-N
XLogP3.07
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26142331) is 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(OC)cc3O)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WYWFEKNOCLSNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-17-6-7-18(29-4)14-19(17)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3.
What are the key properties of 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 403.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26142331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).