5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione

C20H22N2O3 — CID 118599504

IUPAC5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione
SMILESCC1([C@H]2C[C@H]3C=C[C@@H]2CC3)NC(=O)N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H22N2O3/c1-20(16-11-13-7-9-14(16)10-8-13)18(24)22(19(25)21-20)12-17(23)15-5-3-2-4-6-15/h2-7,9,13-14,16H,8,10-12H2,1H3,(H,21,25)/t13-,14+,16-,20?/m0/s1
InChIKeyYZTDFUMLSPGHJN-RIGINYJASA-N
MW338.41 g/mol
LogP2.78
Rot. Bonds4

About 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione

5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione (PubChem CID 118599504) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione
PubChem CID118599504
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione
SMILESCC1([C@H]2C[C@H]3C=C[C@@H]2CC3)NC(=O)N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H22N2O3/c1-20(16-11-13-7-9-14(16)10-8-13)18(24)22(19(25)21-20)12-17(23)15-5-3-2-4-6-15/h2-7,9,13-14,16H,8,10-12H2,1H3,(H,21,25)/t13-,14+,16-,20?/m0/s1
InChIKeyYZTDFUMLSPGHJN-RIGINYJASA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-cyclobutyl-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 90358668
5-methyl-5-(3-methylcyclohexyl)-3-phenacylimidazolidine-2,4-dione
CID 90358274
5-(2-bicyclo[2.2.2]oct-5-enyl)-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
CID 123858371
(5R)-5-methyl-5-(4-methylphenyl)-3-phenacylimidazolidine-2,4-dione
CID 2711028
(5S)-5-(2-fluorophenyl)-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 94815323
6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
5,5-dicyclopropyl-3-[2-(4-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60619575
(5S,9R)-9-methyl-3-phenacyl-6-propan-2-yl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 126729132
(5R)-5-cyclopropyl-5-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4-dione
CID 25485121
5-cyclobutyl-1,5-dimethyl-3-phenacylimidazolidine-2,4-dione
CID 78324504
N-[4-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenyl]benzamide
CID 7630356
1,5-dimethyl-5-[(1S,5R)-3-methyl-3-bicyclo[3.3.1]nonanyl]-3-phenacylimidazolidine-2,4-dione
CID 126729135

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione?
The IUPAC name of 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione (CID 118599504) is 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione?
The canonical SMILES for 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione is CC1([C@H]2C[C@H]3C=C[C@@H]2CC3)NC(=O)N(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione?
The InChIKey is YZTDFUMLSPGHJN-RIGINYJASA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(16-11-13-7-9-14(16)10-8-13)18(24)22(19(25)21-20)12-17(23)15-5-3-2-4-6-15/h2-7,9,13-14,16H,8,10-12H2,1H3,(H,21,25)/t13-,14+,16-,20?/m0/s1.
What are the key properties of 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione?
5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione has a molecular weight of 338.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-5-methyl-3-phenacylimidazolidine-2,4-dione is sourced from PubChem (CID 118599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).