5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione

C21H26N2O3 — CID 158611738

IUPAC5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1cccc(C(=O)CN2C(=O)N(C)C(C)([C@@H]3C[C@@H]4CC[C@H]3C4)C2=O)c1
InChIInChI=1S/C21H26N2O3/c1-13-5-4-6-16(9-13)18(24)12-23-19(25)21(2,22(3)20(23)26)17-11-14-7-8-15(17)10-14/h4-6,9,14-15,17H,7-8,10-12H2,1-3H3/t14-,15+,17-,21?/m1/s1
InChIKeyUKJJDHDHWYQAEB-LYGPEHRMSA-N
MW354.45 g/mol
LogP3.27
Rot. Bonds4

About 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione

5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 158611738) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID158611738
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1cccc(C(=O)CN2C(=O)N(C)C(C)([C@@H]3C[C@@H]4CC[C@H]3C4)C2=O)c1
InChIInChI=1S/C21H26N2O3/c1-13-5-4-6-16(9-13)18(24)12-23-19(25)21(2,22(3)20(23)26)17-11-14-7-8-15(17)10-14/h4-6,9,14-15,17H,7-8,10-12H2,1-3H3/t14-,15+,17-,21?/m1/s1
InChIKeyUKJJDHDHWYQAEB-LYGPEHRMSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione (CID 158611738) is 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione is Cc1cccc(C(=O)CN2C(=O)N(C)C(C)([C@@H]3C[C@@H]4CC[C@H]3C4)C2=O)c1.
What is the InChIKey of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is UKJJDHDHWYQAEB-LYGPEHRMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-5-4-6-16(9-13)18(24)12-23-19(25)21(2,22(3)20(23)26)17-11-14-7-8-15(17)10-14/h4-6,9,14-15,17H,7-8,10-12H2,1-3H3/t14-,15+,17-,21?/m1/s1.
What are the key properties of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione?
5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 354.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1,5-dimethyl-3-[2-(3-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158611738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).