(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C22H25ClN3O2+ — CID 2107816

IUPAC(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(Cl)cc1N1CC[NH+]([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C22H24ClN3O2/c1-16-7-8-18(23)13-19(16)24-9-11-25(12-10-24)20-14-21(27)26(22(20)28)15-17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3/p+1/t20-/m0/s1
InChIKeyBDKCIZXGUXTTMC-FQEVSTJZSA-O
MW398.91 g/mol
LogP1.68
Rot. Bonds4

About (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 2107816) has the molecular formula C22H25ClN3O2+ and a molecular weight of 398.91 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID2107816
Molecular FormulaC22H25ClN3O2+
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(Cl)cc1N1CC[NH+]([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C22H24ClN3O2/c1-16-7-8-18(23)13-19(16)24-9-11-25(12-10-24)20-14-21(27)26(22(20)28)15-17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3/p+1/t20-/m0/s1
InChIKeyBDKCIZXGUXTTMC-FQEVSTJZSA-O
XLogP1.68
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499051
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 7455960
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2417285
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534
(3R)-1-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2689096
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 7304781
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 2107816) is (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is Cc1ccc(Cl)cc1N1CC[NH+]([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is BDKCIZXGUXTTMC-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-7-8-18(23)13-19(16)24-9-11-25(12-10-24)20-14-21(27)26(22(20)28)15-17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3/p+1/t20-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 398.91 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2107816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).