2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide

C24H28N4O2 — CID 53029409

IUPAC2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1
InChIInChI=1S/C24H28N4O2/c1-16-4-8-20(9-5-16)25-21(29)15-28-12-10-24(11-13-28)26-22(23(30)27-24)19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyQJJNBJSJGWYWTK-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.96
Rot. Bonds4

About 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide

2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide (PubChem CID 53029409) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide
PubChem CID53029409
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1
InChIInChI=1S/C24H28N4O2/c1-16-4-8-20(9-5-16)25-21(29)15-28-12-10-24(11-13-28)26-22(23(30)27-24)19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyQJJNBJSJGWYWTK-UHFFFAOYSA-N
XLogP2.96
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962233
N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029481
N-(4-fluorophenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962406
N-(3,5-dimethylphenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029473
3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029542
2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2,5-dimethylphenyl)acetamide
CID 53029476
2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20962211
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylphenyl)acetamide
CID 20962366
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365
N-(2-methylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962188
2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 20962279
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962255

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide (CID 53029409) is 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is QJJNBJSJGWYWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-4-8-20(9-5-16)25-21(29)15-28-12-10-24(11-13-28)26-22(23(30)27-24)19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide?
2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 53029409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).