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

C21H21Cl2N3O2 — CID 3109148

IUPAC3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2N3O2/c22-16-10-17(23)12-18(11-16)26-20(27)13-19(21(26)28)25-8-6-24(7-9-25)14-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2
InChIKeyISGJNSIEPFATSM-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.44
Rot. Bonds4

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

3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione (PubChem CID 3109148) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
PubChem CID3109148
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2N3O2/c22-16-10-17(23)12-18(11-16)26-20(27)13-19(21(26)28)25-8-6-24(7-9-25)14-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2
InChIKeyISGJNSIEPFATSM-UHFFFAOYSA-N
XLogP3.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235132
(3R)-1-(3-chlorophenyl)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1255850
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 1080528
(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357816
(3S)-1-(4-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357851
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261391
(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
CID 51621006
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
(3R)-1-(3-chlorophenyl)-3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261342
(3S)-1-(3,5-dichlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1365161

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione (CID 3109148) is 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is ISGJNSIEPFATSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c22-16-10-17(23)12-18(11-16)26-20(27)13-19(21(26)28)25-8-6-24(7-9-25)14-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 418.32 g/mol, XLogP of 3.44, 4 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-(3,5-dichlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3109148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).