3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione

C16H21NO2 — CID 86575922

IUPAC3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCCCc2ccccc2)C(=O)C1C
InChIInChI=1S/C16H21NO2/c1-12-13(2)16(19)17(15(12)18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyPVPOPYHYAUHAAI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds5

About 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione

3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione (PubChem CID 86575922) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione
PubChem CID86575922
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCCCc2ccccc2)C(=O)C1C
InChIInChI=1S/C16H21NO2/c1-12-13(2)16(19)17(15(12)18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyPVPOPYHYAUHAAI-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione (CID 86575922) is 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione is CC1C(=O)N(CCCCc2ccccc2)C(=O)C1C.
What is the InChIKey of 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
The InChIKey is PVPOPYHYAUHAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-13(2)16(19)17(15(12)18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 86575922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).