1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione

C21H22N2O2 — CID 12744673

IUPAC1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione
SMILESCCC/C=N/c1ccccc1C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H22N2O2/c1-2-3-13-22-19-12-8-7-11-17(19)18-14-20(24)23(21(18)25)15-16-9-5-4-6-10-16/h4-13,18H,2-3,14-15H2,1H3/b22-13+
InChIKeyMMTGLJYSKDSDGN-LPYMAVHISA-N
MW334.42 g/mol
LogP4.23
Rot. Bonds6

About 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione

1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione (PubChem CID 12744673) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione
PubChem CID12744673
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione
SMILESCCC/C=N/c1ccccc1C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H22N2O2/c1-2-3-13-22-19-12-8-7-11-17(19)18-14-20(24)23(21(18)25)15-16-9-5-4-6-10-16/h4-13,18H,2-3,14-15H2,1H3/b22-13+
InChIKeyMMTGLJYSKDSDGN-LPYMAVHISA-N
XLogP4.23
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione (CID 12744673) is 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione is CCC/C=N/c1ccccc1C1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione?
The InChIKey is MMTGLJYSKDSDGN-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-3-13-22-19-12-8-7-11-17(19)18-14-20(24)23(21(18)25)15-16-9-5-4-6-10-16/h4-13,18H,2-3,14-15H2,1H3/b22-13+.
What are the key properties of 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione?
1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione has a molecular weight of 334.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(butylideneamino)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 12744673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).