3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

C14H15N3O2 — CID 24693226

IUPAC3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
SMILESCCC1(C)NC(=O)N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O2/c1-3-14(2)12(18)17(13(19)16-14)9-11-6-4-5-10(7-11)8-15/h4-7H,3,9H2,1-2H3,(H,16,19)
InChIKeyXKXNXQFXZFNUTR-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.78
Rot. Bonds3

About 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile (PubChem CID 24693226) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
PubChem CID24693226
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
SMILESCCC1(C)NC(=O)N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O2/c1-3-14(2)12(18)17(13(19)16-14)9-11-6-4-5-10(7-11)8-15/h4-7H,3,9H2,1-2H3,(H,16,19)
InChIKeyXKXNXQFXZFNUTR-UHFFFAOYSA-N
XLogP1.78
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628683
(3-cyanophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628687
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
4-[1-[(3-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 42964355
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
(5S)-3-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione
CID 95158297

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile (CID 24693226) is 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile is CCC1(C)NC(=O)N(Cc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile?
The InChIKey is XKXNXQFXZFNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-14(2)12(18)17(13(19)16-14)9-11-6-4-5-10(7-11)8-15/h4-7H,3,9H2,1-2H3,(H,16,19).
What are the key properties of 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile?
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24693226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).