(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione

C25H22N2O4 — CID 9291310

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
SMILESCc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1C
InChIInChI=1S/C25H22N2O4/c1-16-8-10-20(12-17(16)2)25(19-6-4-3-5-7-19)23(28)27(24(29)26-25)14-18-9-11-21-22(13-18)31-15-30-21/h3-13H,14-15H2,1-2H3,(H,26,29)/t25-/m0/s1
InChIKeyZNVPBXKSWLKJCS-VWLOTQADSA-N
MW414.46 g/mol
LogP4.03
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione (PubChem CID 9291310) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
PubChem CID9291310
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
SMILESCc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1C
InChIInChI=1S/C25H22N2O4/c1-16-8-10-20(12-17(16)2)25(19-6-4-3-5-7-19)23(28)27(24(29)26-25)14-18-9-11-21-22(13-18)31-15-30-21/h3-13H,14-15H2,1-2H3,(H,26,29)/t25-/m0/s1
InChIKeyZNVPBXKSWLKJCS-VWLOTQADSA-N
XLogP4.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
CID 41251117
4-[[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzonitrile
CID 8672971
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5S)-3-[[benzyl(methyl)amino]methyl]-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
CID 9193036
(5R)-5-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)-5-phenylimidazolidine-2,4-dione
CID 9193313
3-[(4-methylphenyl)methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 4810451
(5S)-5-(3,4-dimethylphenyl)-5-phenyl-3-(piperidin-1-ylmethyl)imidazolidine-2,4-dione
CID 9184161
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7180504
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 25437321
(5R)-5-(3,4-dimethylphenyl)-3-(2-oxo-2-piperidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 8673010
(5R)-5-(3,4-dimethylphenyl)-5-phenyl-3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 30628981

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione (CID 9291310) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione is Cc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1C.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione?
The InChIKey is ZNVPBXKSWLKJCS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-8-10-20(12-17(16)2)25(19-6-4-3-5-7-19)23(28)27(24(29)26-25)14-18-9-11-21-22(13-18)31-15-30-21/h3-13H,14-15H2,1-2H3,(H,26,29)/t25-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione has a molecular weight of 414.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 9291310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).