3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H33N3O3 — CID 122185497

IUPAC3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(C)ccc3O)CC2)C1=O
InChIInChI=1S/C22H33N3O3/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-18-14-17(4)6-7-19(18)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3
InChIKeyKRNIRZRFHWBFQT-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.37
Rot. Bonds6

About 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185497) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185497
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(C)ccc3O)CC2)C1=O
InChIInChI=1S/C22H33N3O3/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-18-14-17(4)6-7-19(18)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3
InChIKeyKRNIRZRFHWBFQT-UHFFFAOYSA-N
XLogP3.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207324
3-Ethyl-8-[(2-hydroxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142331
3-Ethyl-8-(2-hydroxy-5-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231656
8-(2-Hydroxybenzyl)-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44171218
8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44171235
3-[2-(Dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164353
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185384
1-Benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185386
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185392
8-[(5-Bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185496
3-Ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185498
8-[(2-Chloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185499

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185497) is 3-ethyl-8-[(2-hydroxy-5-methylphenyl)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-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(C)ccc3O)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KRNIRZRFHWBFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-18-14-17(4)6-7-19(18)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3.
What are the key properties of 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 387.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2-hydroxy-5-methylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).