4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile

C18H14ClN3O2 — CID 2089145

IUPAC4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C18H14ClN3O2/c1-18(14-6-8-15(19)9-7-14)16(23)22(17(24)21-18)11-13-4-2-12(10-20)3-5-13/h2-9H,11H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyUHJSHUUEQCDIGJ-SFHVURJKSA-N
MW339.78 g/mol
LogP3.18
Rot. Bonds3

About 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile

4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 2089145) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID2089145
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C18H14ClN3O2/c1-18(14-6-8-15(19)9-7-14)16(23)22(17(24)21-18)11-13-4-2-12(10-20)3-5-13/h2-9H,11H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyUHJSHUUEQCDIGJ-SFHVURJKSA-N
XLogP3.18
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.18
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

4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
4-[1-[(3-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 42964355
(5R)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2092267
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
4-[(4R)-1-[(2-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 8762131
4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 41105372
4-[[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 6591353
4-[[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2117374
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
4-[(4R)-4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 40918365
4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 78789441

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 2089145) is 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is UHJSHUUEQCDIGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-18(14-6-8-15(19)9-7-14)16(23)22(17(24)21-18)11-13-4-2-12(10-20)3-5-13/h2-9H,11H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 339.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 2089145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).