(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione

C16H20IN3O2 — CID 1091128

IUPAC(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
SMILESCCN1CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C16H20IN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/t14-/m1/s1
InChIKeyBUJHBKSBRRCSBU-CQSZACIVSA-N
MW413.26 g/mol
LogP1.56
Rot. Bonds3

About (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione

(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione (PubChem CID 1091128) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
PubChem CID1091128
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Name(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
SMILESCCN1CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C16H20IN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/t14-/m1/s1
InChIKeyBUJHBKSBRRCSBU-CQSZACIVSA-N
XLogP1.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3116096
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
(3R)-1-[4-(dimethylamino)phenyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2242268
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410
1-(3,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 17228704
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
(3R)-3-(4-hydroxypiperidin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1242406
3-(4-hydroxypiperidin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 2882408
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2866902
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825
1-(4-ethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 43844144

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione (CID 1091128) is (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione is CCN1CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1.
What is the InChIKey of (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione?
The InChIKey is BUJHBKSBRRCSBU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione?
(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione has a molecular weight of 413.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1091128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).