3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione

C36H54N2O3 — CID 14224083

IUPAC3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CC(ON(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C36H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-35(39)29-34(36(38)40)41-37(30-32-24-19-17-20-25-32)31-33-26-21-18-22-27-33/h17-22,24-27,34H,2-16,23,28-31H2,1H3
InChIKeyHVKZWINABHUGBW-UHFFFAOYSA-N
MW562.84 g/mol
LogP9.01
Rot. Bonds23

About 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione

3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione (PubChem CID 14224083) has the molecular formula C36H54N2O3 and a molecular weight of 562.84 g/mol. Its IUPAC name is 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione
PubChem CID14224083
Molecular FormulaC36H54N2O3
Molecular Weight562.84 g/mol
Exact Mass562.41
IUPAC Name3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CC(ON(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C36H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-35(39)29-34(36(38)40)41-37(30-32-24-19-17-20-25-32)31-33-26-21-18-22-27-33/h17-22,24-27,34H,2-16,23,28-31H2,1H3
InChIKeyHVKZWINABHUGBW-UHFFFAOYSA-N
XLogP9.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione (CID 14224083) is 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCN1C(=O)CC(ON(Cc2ccccc2)Cc2ccccc2)C1=O.
What is the InChIKey of 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione?
The InChIKey is HVKZWINABHUGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-35(39)29-34(36(38)40)41-37(30-32-24-19-17-20-25-32)31-33-26-21-18-22-27-33/h17-22,24-27,34H,2-16,23,28-31H2,1H3.
What are the key properties of 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione?
3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione has a molecular weight of 562.84 g/mol, XLogP of 9.01, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)oxy-1-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 14224083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).