3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione

C17H23N3O2 — CID 110457723

IUPAC3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESCN1CCN(Cc2ccc(CC3CC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O2/c1-19-6-8-20(9-7-19)12-14-4-2-13(3-5-14)10-15-11-16(21)18-17(15)22/h2-5,15H,6-12H2,1H3,(H,18,21,22)
InChIKeyDCBWOWSTCBYVDG-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.64
Rot. Bonds4

About 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione

3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 110457723) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID110457723
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESCN1CCN(Cc2ccc(CC3CC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O2/c1-19-6-8-20(9-7-19)12-14-4-2-13(3-5-14)10-15-11-16(21)18-17(15)22/h2-5,15H,6-12H2,1H3,(H,18,21,22)
InChIKeyDCBWOWSTCBYVDG-UHFFFAOYSA-N
XLogP0.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
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-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione (CID 110457723) is 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione is CN1CCN(Cc2ccc(CC3CC(=O)NC3=O)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is DCBWOWSTCBYVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-6-8-20(9-7-19)12-14-4-2-13(3-5-14)10-15-11-16(21)18-17(15)22/h2-5,15H,6-12H2,1H3,(H,18,21,22).
What are the key properties of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione?
3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 301.39 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 110457723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).