1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione

C15H16N2O4 — CID 7094445

IUPAC1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione
SMILESCC(=O)[C@H](C)N1C(=O)C(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C15H16N2O4/c1-9-4-6-12(7-5-9)8-16-13(19)14(20)17(15(16)21)10(2)11(3)18/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyQMLXSBCWKWNIOE-JTQLQIEISA-N
MW288.30 g/mol
LogP1.26
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione

1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione (PubChem CID 7094445) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione
PubChem CID7094445
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione
SMILESCC(=O)[C@H](C)N1C(=O)C(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C15H16N2O4/c1-9-4-6-12(7-5-9)8-16-13(19)14(20)17(15(16)21)10(2)11(3)18/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyQMLXSBCWKWNIOE-JTQLQIEISA-N
XLogP1.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione (CID 7094445) is 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione is CC(=O)[C@H](C)N1C(=O)C(=O)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione?
The InChIKey is QMLXSBCWKWNIOE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-4-6-12(7-5-9)8-16-13(19)14(20)17(15(16)21)10(2)11(3)18/h4-7,10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione?
1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione has a molecular weight of 288.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7094445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).