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

C20H20Cl2N3O2+ — CID 4753360

IUPAC1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c21-16-7-6-15(12-17(16)22)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/p+1
InChIKeyGJMDSDQHUSUMSZ-UHFFFAOYSA-O
MW405.31 g/mol
LogP2.03
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 4753360) has the molecular formula C20H20Cl2N3O2+ and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID4753360
Molecular FormulaC20H20Cl2N3O2+
Molecular Weight405.31 g/mol
Exact Mass404.09
IUPAC Name1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c21-16-7-6-15(12-17(16)22)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/p+1
InChIKeyGJMDSDQHUSUMSZ-UHFFFAOYSA-O
XLogP2.03
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7509355
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 4753360) is 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is O=C1CC([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is GJMDSDQHUSUMSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19Cl2N3O2/c21-16-7-6-15(12-17(16)22)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/p+1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 405.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4753360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).