3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione

C22H27N3O3+2 — CID 4753159

IUPAC3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1C(=O)CC([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C22H25N3O3/c1-28-20-10-6-5-9-18(20)25-21(26)15-19(22(25)27)24-13-11-23(12-14-24)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3/p+2
InChIKeyVSQUMUPYVXETIG-UHFFFAOYSA-P
MW381.48 g/mol
LogP-0.69
Rot. Bonds5

About 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione

3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 4753159) has the molecular formula C22H27N3O3+2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID4753159
Molecular FormulaC22H27N3O3+2
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1C(=O)CC([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C22H25N3O3/c1-28-20-10-6-5-9-18(20)25-21(26)15-19(22(25)27)24-13-11-23(12-14-24)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3/p+2
InChIKeyVSQUMUPYVXETIG-UHFFFAOYSA-P
XLogP-0.69
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 7840357
tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456146
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
(3R)-3-[benzyl(methyl)amino]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 754275
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7317290
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372057
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
1-(2-methoxyphenyl)-4-phenylpiperidine-2,6-dione
CID 42628281

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione (CID 4753159) is 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccccc1N1C(=O)CC([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is VSQUMUPYVXETIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25N3O3/c1-28-20-10-6-5-9-18(20)25-21(26)15-19(22(25)27)24-13-11-23(12-14-24)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3/p+2.
What are the key properties of 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 381.48 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4753159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).