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

C13H15BrN2O3 — CID 79026757

IUPAC4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-7-13(19)15-12(18)6-16(7)11-4-3-9(8(2)17)5-10(11)14/h3-5,7-8,17H,6H2,1-2H3,(H,15,18,19)/t7?,8-/m1/s1
InChIKeyCCUYFOODUCUJQT-BRFYHDHCSA-N
MW327.18 g/mol
LogP1.35
Rot. Bonds2

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

4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione (PubChem CID 79026757) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione
PubChem CID79026757
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-7-13(19)15-12(18)6-16(7)11-4-3-9(8(2)17)5-10(11)14/h3-5,7-8,17H,6H2,1-2H3,(H,15,18,19)/t7?,8-/m1/s1
InChIKeyCCUYFOODUCUJQT-BRFYHDHCSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.35
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'}

Analyze 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66069126
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,3-dihydroquinoxalin-2-one
CID 62909025
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-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione
CID 82968031
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione
CID 66061005
4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66061174
4-[2-[(1R)-1-hydroxypropyl]phenyl]-3-methylpiperazine-2,6-dione
CID 103960231
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939883
(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
CID 78956466
4-(4-bromophenyl)-3-methylpiperazine-2,6-dione
CID 82346677

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione (CID 79026757) is 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is CCUYFOODUCUJQT-BRFYHDHCSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-7-13(19)15-12(18)6-16(7)11-4-3-9(8(2)17)5-10(11)14/h3-5,7-8,17H,6H2,1-2H3,(H,15,18,19)/t7?,8-/m1/s1.
What are the key properties of 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione?
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 327.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 79026757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).