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

C22H35N3O3+2 — CID 7377861

IUPAC(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CC[NH+](CC)CC3)C2=O)cc1
InChIInChI=1S/C22H33N3O3/c1-3-5-6-7-16-28-19-10-8-18(9-11-19)25-21(26)17-20(22(25)27)24-14-12-23(4-2)13-15-24/h8-11,20H,3-7,12-17H2,1-2H3/p+2/t20-/m1/s1
InChIKeyQNZRVKFIGHOQNU-HXUWFJFHSA-P
MW389.54 g/mol
LogP0.08
Rot. Bonds9

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

(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7377861) has the molecular formula C22H35N3O3+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7377861
Molecular FormulaC22H35N3O3+2
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CC[NH+](CC)CC3)C2=O)cc1
InChIInChI=1S/C22H33N3O3/c1-3-5-6-7-16-28-19-10-8-18(9-11-19)25-21(26)17-20(22(25)27)24-14-12-23(4-2)13-15-24/h8-11,20H,3-7,12-17H2,1-2H3/p+2/t20-/m1/s1
InChIKeyQNZRVKFIGHOQNU-HXUWFJFHSA-P
XLogP0.08
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7335658
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-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide
CID 7353559
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione (CID 7377861) is (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione is CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CC[NH+](CC)CC3)C2=O)cc1.
What is the InChIKey of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QNZRVKFIGHOQNU-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H33N3O3/c1-3-5-6-7-16-28-19-10-8-18(9-11-19)25-21(26)17-20(22(25)27)24-14-12-23(4-2)13-15-24/h8-11,20H,3-7,12-17H2,1-2H3/p+2/t20-/m1/s1.
What are the key properties of (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 389.54 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7377861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).