3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione

C16H20ClN3O2 — CID 580799

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
InChIKeyKGTOAJXPISVBAD-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.21
Rot. Bonds3

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 580799) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID580799
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
InChIKeyKGTOAJXPISVBAD-UHFFFAOYSA-N
XLogP1.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione (CID 580799) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is KGTOAJXPISVBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 321.81 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 580799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).