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

C23H26ClN3O2 — CID 3519428

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H26ClN3O2/c24-20-8-6-19(7-9-20)17-25-12-14-26(15-13-25)21-16-22(28)27(23(21)29)11-10-18-4-2-1-3-5-18/h1-9,21H,10-17H2
InChIKeyLAWQPMDPTDMMJH-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.83
Rot. Bonds6

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

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 3519428) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID3519428
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H26ClN3O2/c24-20-8-6-19(7-9-20)17-25-12-14-26(15-13-25)21-16-22(28)27(23(21)29)11-10-18-4-2-1-3-5-18/h1-9,21H,10-17H2
InChIKeyLAWQPMDPTDMMJH-UHFFFAOYSA-N
XLogP2.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.83
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-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 3519428) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is LAWQPMDPTDMMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-20-8-6-19(7-9-20)17-25-12-14-26(15-13-25)21-16-22(28)27(23(21)29)11-10-18-4-2-1-3-5-18/h1-9,21H,10-17H2.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 411.93 g/mol, XLogP of 2.83, 6 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-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3519428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).