1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione

C20H26N2O3 — CID 171108939

IUPAC1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(OC2CN3CCC2CC3)c(CN2C(=O)CCC2=O)c1
InChIInChI=1S/C20H26N2O3/c1-13-9-14(2)20(25-17-12-21-7-5-15(17)6-8-21)16(10-13)11-22-18(23)3-4-19(22)24/h9-10,15,17H,3-8,11-12H2,1-2H3
InChIKeyQXZQYKULCPFBEJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.43
Rot. Bonds4

About 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione

1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 171108939) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione
PubChem CID171108939
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(OC2CN3CCC2CC3)c(CN2C(=O)CCC2=O)c1
InChIInChI=1S/C20H26N2O3/c1-13-9-14(2)20(25-17-12-21-7-5-15(17)6-8-21)16(10-13)11-22-18(23)3-4-19(22)24/h9-10,15,17H,3-8,11-12H2,1-2H3
InChIKeyQXZQYKULCPFBEJ-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione (CID 171108939) is 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione is Cc1cc(C)c(OC2CN3CCC2CC3)c(CN2C(=O)CCC2=O)c1.
What is the InChIKey of 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is QXZQYKULCPFBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-9-14(2)20(25-17-12-21-7-5-15(17)6-8-21)16(10-13)11-22-18(23)3-4-19(22)24/h9-10,15,17H,3-8,11-12H2,1-2H3.
What are the key properties of 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione?
1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 342.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-3,5-dimethylphenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 171108939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).