3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione

C21H40N2O2 — CID 512862

IUPAC3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione
SMILESCCCCCCCCNC1(C)CC(=O)N(CCCCCCCC)C1=O
InChIInChI=1S/C21H40N2O2/c1-4-6-8-10-12-14-16-22-21(3)18-19(24)23(20(21)25)17-15-13-11-9-7-5-2/h22H,4-18H2,1-3H3
InChIKeyISEXSHDJYCIBTA-UHFFFAOYSA-N
MW352.56 g/mol
LogP4.81
Rot. Bonds15

About 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione

3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione (PubChem CID 512862) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione
PubChem CID512862
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione
SMILESCCCCCCCCNC1(C)CC(=O)N(CCCCCCCC)C1=O
InChIInChI=1S/C21H40N2O2/c1-4-6-8-10-12-14-16-22-21(3)18-19(24)23(20(21)25)17-15-13-11-9-7-5-2/h22H,4-18H2,1-3H3
InChIKeyISEXSHDJYCIBTA-UHFFFAOYSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione (CID 512862) is 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione is CCCCCCCCNC1(C)CC(=O)N(CCCCCCCC)C1=O.
What is the InChIKey of 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione?
The InChIKey is ISEXSHDJYCIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-4-6-8-10-12-14-16-22-21(3)18-19(24)23(20(21)25)17-15-13-11-9-7-5-2/h22H,4-18H2,1-3H3.
What are the key properties of 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione?
3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione has a molecular weight of 352.56 g/mol, XLogP of 4.81, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octyl-3-(octylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 512862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).