(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

C21H22Cl2N3O2+ — CID 7376192

IUPAC(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)c1
InChIInChI=1S/C21H21Cl2N3O2/c1-14-3-2-4-16(11-14)26-20(27)13-19(21(26)28)25-9-7-24(8-10-25)15-5-6-17(22)18(23)12-15/h2-6,11-12,19H,7-10,13H2,1H3/p+1/t19-/m1/s1
InChIKeyJGFNPVCPFIFKBP-LJQANCHMSA-O
MW419.33 g/mol
LogP2.34
Rot. Bonds3

About (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 7376192) has the molecular formula C21H22Cl2N3O2+ and a molecular weight of 419.33 g/mol. Its IUPAC name is (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID7376192
Molecular FormulaC21H22Cl2N3O2+
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC Name(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)c1
InChIInChI=1S/C21H21Cl2N3O2/c1-14-3-2-4-16(11-14)26-20(27)13-19(21(26)28)25-9-7-24(8-10-25)15-5-6-17(22)18(23)12-15/h2-6,11-12,19H,7-10,13H2,1H3/p+1/t19-/m1/s1
InChIKeyJGFNPVCPFIFKBP-LJQANCHMSA-O
XLogP2.34
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.34
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

1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7509355
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3R)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 4068506
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 (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 7376192) is (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)c1.
What is the InChIKey of (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JGFNPVCPFIFKBP-LJQANCHMSA-O. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-14-3-2-4-16(11-14)26-20(27)13-19(21(26)28)25-9-7-24(8-10-25)15-5-6-17(22)18(23)12-15/h2-6,11-12,19H,7-10,13H2,1H3/p+1/t19-/m1/s1.
What are the key properties of (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 419.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7376192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).