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

C18H14ClN3O2 — CID 156703195

IUPAC4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H14ClN3O2/c1-12-17(23)22(16-8-6-15(19)7-9-16)18(24)21(12)11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3/t12-/m0/s1
InChIKeyVGWNGUBFFGBEFA-LBPRGKRZSA-N
MW339.78 g/mol
LogP3.57
Rot. Bonds3

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

4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 156703195) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID156703195
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H14ClN3O2/c1-12-17(23)22(16-8-6-15(19)7-9-16)18(24)21(12)11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3/t12-/m0/s1
InChIKeyVGWNGUBFFGBEFA-LBPRGKRZSA-N
XLogP3.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899
(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225
(5S)-1-benzyl-3-(4-hydroxyphenyl)-5-methylimidazolidine-2,4-dione
CID 156703188
(5S)-3-(4-chlorophenyl)-5-methyl-1-phenylimidazolidine-2,4-dione
CID 154708544
methyl 4-[(4S)-3-benzyl-4-methyl-2,5-dioxoimidazolidin-1-yl]benzoate
CID 156703245
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
(5S)-3-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 156703240
4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
CID 118601663
2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
N-(4-chlorophenyl)-2-[(4S)-1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 92666411
3-(4-fluorophenyl)-1-(3-iodoprop-2-ynyl)-5-methylimidazolidine-2,4-dione
CID 19593303

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 156703195) is 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is VGWNGUBFFGBEFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-12-17(23)22(16-8-6-15(19)7-9-16)18(24)21(12)11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 339.78 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 156703195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).