(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione

C16H23N3O2+2 — CID 6922165

IUPAC(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
SMILESCC[NH+]1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C16H21N3O2/c1-2-17-8-10-18(11-9-17)14-12-15(20)19(16(14)21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+2/t14-/m1/s1
InChIKeyVJYPVBPDHWHTOV-CQSZACIVSA-P
MW289.38 g/mol
LogP-1.88
Rot. Bonds3

About (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione

(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione (PubChem CID 6922165) has the molecular formula C16H23N3O2+2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
PubChem CID6922165
Molecular FormulaC16H23N3O2+2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
SMILESCC[NH+]1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C16H21N3O2/c1-2-17-8-10-18(11-9-17)14-12-15(20)19(16(14)21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+2/t14-/m1/s1
InChIKeyVJYPVBPDHWHTOV-CQSZACIVSA-P
XLogP-1.88
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
(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
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7288951
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione (CID 6922165) is (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione is CC[NH+]1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is VJYPVBPDHWHTOV-CQSZACIVSA-P. The full InChI is InChI=1S/C16H21N3O2/c1-2-17-8-10-18(11-9-17)14-12-15(20)19(16(14)21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+2/t14-/m1/s1.
What are the key properties of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione?
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 289.38 g/mol, XLogP of -1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 6922165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).