4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione

C14H17BrN2O3 — CID 66069126

IUPAC4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(C)O)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-3-11-14(20)16-13(19)7-17(11)12-5-4-9(8(2)18)6-10(12)15/h4-6,8,11,18H,3,7H2,1-2H3,(H,16,19,20)
InChIKeyKKXVJZLESYFQLF-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.74
Rot. Bonds3

About 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione

4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66069126) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
PubChem CID66069126
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(C)O)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-3-11-14(20)16-13(19)7-17(11)12-5-4-9(8(2)18)6-10(12)15/h4-6,8,11,18H,3,7H2,1-2H3,(H,16,19,20)
InChIKeyKKXVJZLESYFQLF-UHFFFAOYSA-N
XLogP1.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
CID 66068332
3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 79026793
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione
CID 79026757
3-ethyl-4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 66068935
4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
CID 79026800
5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 114891889
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939883
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,3-dihydroquinoxalin-2-one
CID 62909025
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
CID 66111348
3-ethyl-4-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66068914

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione (CID 66069126) is 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc(C(C)O)cc1Br.
What is the InChIKey of 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is KKXVJZLESYFQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-3-11-14(20)16-13(19)7-17(11)12-5-4-9(8(2)18)6-10(12)15/h4-6,8,11,18H,3,7H2,1-2H3,(H,16,19,20).
What are the key properties of 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione?
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 341.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).