3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione

C14H24N2O2 — CID 58821932

IUPAC3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)CC(N2CCCCCC2)C1=O
InChIInChI=1S/C14H24N2O2/c1-2-3-10-16-13(17)11-12(14(16)18)15-8-6-4-5-7-9-15/h12H,2-11H2,1H3
InChIKeyPRUOROALBKTIOQ-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.79
Rot. Bonds4

About 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione

3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione (PubChem CID 58821932) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione
PubChem CID58821932
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)CC(N2CCCCCC2)C1=O
InChIInChI=1S/C14H24N2O2/c1-2-3-10-16-13(17)11-12(14(16)18)15-8-6-4-5-7-9-15/h12H,2-11H2,1H3
InChIKeyPRUOROALBKTIOQ-UHFFFAOYSA-N
XLogP1.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione?
The IUPAC name of 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione (CID 58821932) is 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione is CCCCN1C(=O)CC(N2CCCCCC2)C1=O.
What is the InChIKey of 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione?
The InChIKey is PRUOROALBKTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-2-3-10-16-13(17)11-12(14(16)18)15-8-6-4-5-7-9-15/h12H,2-11H2,1H3.
What are the key properties of 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione?
3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione has a molecular weight of 252.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-butylpyrrolidine-2,5-dione is sourced from PubChem (CID 58821932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).