3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione

C13H12N2O2 — CID 106509603

IUPAC3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
SMILESC#CCC1NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H12N2O2/c1-2-6-11-12(16)15(13(17)14-11)9-10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,14,17)
InChIKeyLQTNURZQCBJSCP-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.13
Rot. Bonds3

About 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione

3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione (PubChem CID 106509603) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
PubChem CID106509603
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
SMILESC#CCC1NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H12N2O2/c1-2-6-11-12(16)15(13(17)14-11)9-10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,14,17)
InChIKeyLQTNURZQCBJSCP-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]benzonitrile
CID 2598097
3-benzyl-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione
CID 16660602
(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027
2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 124864374
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 75490912
3-[(4R)-1-[(3-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 125284795
methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate
CID 124888292
3-benzyl-5-cyclobutylimidazolidine-2,4-dione
CID 130900496
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 91637918
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
N-(2,6-dimethylphenyl)-2-(2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl)acetamide
CID 119040548
5-benzyl-3-[(2,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 112774880

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione (CID 106509603) is 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione is C#CCC1NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione?
The InChIKey is LQTNURZQCBJSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-6-11-12(16)15(13(17)14-11)9-10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,14,17).
What are the key properties of 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione?
3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione has a molecular weight of 228.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione is sourced from PubChem (CID 106509603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).