4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile

C25H21N3O2 — CID 8672971

IUPAC4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile
SMILESCc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H21N3O2/c1-17-8-13-22(14-18(17)2)25(21-6-4-3-5-7-21)23(29)28(24(30)27-25)16-20-11-9-19(15-26)10-12-20/h3-14H,16H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyWONWUTYUSVNEFP-VWLOTQADSA-N
MW395.46 g/mol
LogP4.17
Rot. Bonds4

About 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile

4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 8672971) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile
PubChem CID8672971
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile
SMILESCc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H21N3O2/c1-17-8-13-22(14-18(17)2)25(21-6-4-3-5-7-21)23(29)28(24(30)27-25)16-20-11-9-19(15-26)10-12-20/h3-14H,16H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyWONWUTYUSVNEFP-VWLOTQADSA-N
XLogP4.17
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.17
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-[[4,4-bis(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2121699
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
CID 9291310
3-[(4-methylphenyl)methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 4810451
(5S)-3-[[benzyl(methyl)amino]methyl]-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
CID 9193036
4-[(4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzonitrile
CID 3936185
(5S)-5-(3,4-dimethylphenyl)-5-phenyl-3-(piperidin-1-ylmethyl)imidazolidine-2,4-dione
CID 9184161
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-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
(5R)-5-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)-5-phenylimidazolidine-2,4-dione
CID 9193313
(5R)-5-(3,4-dimethylphenyl)-3-(2-oxo-2-piperidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 8673010
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile (CID 8672971) is 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile is Cc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1C.
What is the InChIKey of 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is WONWUTYUSVNEFP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-8-13-22(14-18(17)2)25(21-6-4-3-5-7-21)23(29)28(24(30)27-25)16-20-11-9-19(15-26)10-12-20/h3-14H,16H2,1-2H3,(H,27,30)/t25-/m0/s1.
What are the key properties of 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile?
4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 395.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8672971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).