3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione

C16H21N3O2 — CID 2850845

IUPAC3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C16H21N3O2/c1-17-15(20)11-14(16(17)21)19-9-7-18(8-10-19)12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyOBOJJNHBTVGMQB-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.56
Rot. Bonds3

About 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione

3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione (PubChem CID 2850845) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
PubChem CID2850845
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C16H21N3O2/c1-17-15(20)11-14(16(17)21)19-9-7-18(8-10-19)12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyOBOJJNHBTVGMQB-UHFFFAOYSA-N
XLogP0.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.56
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-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione (CID 2850845) is 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(N2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is OBOJJNHBTVGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-17-15(20)11-14(16(17)21)19-9-7-18(8-10-19)12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 287.36 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 2850845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).