1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione

C20H25N3O4 — CID 9440366

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1C
InChIInChI=1S/C20H25N3O4/c1-13-11-16(14(2)21(13)3)17(24)12-23-19(26)18(25)22(20(23)27)10-9-15-7-5-4-6-8-15/h7,11H,4-6,8-10,12H2,1-3H3
InChIKeyADFFBHCJLMPKPX-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione (PubChem CID 9440366) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione
PubChem CID9440366
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1C
InChIInChI=1S/C20H25N3O4/c1-13-11-16(14(2)21(13)3)17(24)12-23-19(26)18(25)22(20(23)27)10-9-15-7-5-4-6-8-15/h7,11H,4-6,8-10,12H2,1-3H3
InChIKeyADFFBHCJLMPKPX-UHFFFAOYSA-N
XLogP2.51
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione (CID 9440366) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1C.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione?
The InChIKey is ADFFBHCJLMPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-11-16(14(2)21(13)3)17(24)12-23-19(26)18(25)22(20(23)27)10-9-15-7-5-4-6-8-15/h7,11H,4-6,8-10,12H2,1-3H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione?
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione has a molecular weight of 371.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).