(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

C18H27N3O2+2 — CID 2242263

IUPAC(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](CC)CC3)C2=O)cc1
InChIInChI=1S/C18H25N3O2/c1-3-14-5-7-15(8-6-14)21-17(22)13-16(18(21)23)20-11-9-19(4-2)10-12-20/h5-8,16H,3-4,9-13H2,1-2H3/p+2/t16-/m0/s1
InChIKeyFPGJNNABNNTHDU-INIZCTEOSA-P
MW317.43 g/mol
LogP-1.32
Rot. Bonds4

About (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (PubChem CID 2242263) has the molecular formula C18H27N3O2+2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
PubChem CID2242263
Molecular FormulaC18H27N3O2+2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](CC)CC3)C2=O)cc1
InChIInChI=1S/C18H25N3O2/c1-3-14-5-7-15(8-6-14)21-17(22)13-16(18(21)23)20-11-9-19(4-2)10-12-20/h5-8,16H,3-4,9-13H2,1-2H3/p+2/t16-/m0/s1
InChIKeyFPGJNNABNNTHDU-INIZCTEOSA-P
XLogP-1.32
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-1.32
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
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 6779495
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7107917
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (CID 2242263) is (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is CCc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](CC)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is FPGJNNABNNTHDU-INIZCTEOSA-P. The full InChI is InChI=1S/C18H25N3O2/c1-3-14-5-7-15(8-6-14)21-17(22)13-16(18(21)23)20-11-9-19(4-2)10-12-20/h5-8,16H,3-4,9-13H2,1-2H3/p+2/t16-/m0/s1.
What are the key properties of (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 317.43 g/mol, XLogP of -1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2242263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).