4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione

C14H18BrN3O2 — CID 82968031

IUPAC4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione
SMILESCNC(C)c1ccc(Br)cc1N1CC(=O)NC(=O)C1C
InChIInChI=1S/C14H18BrN3O2/c1-8(16-3)11-5-4-10(15)6-12(11)18-7-13(19)17-14(20)9(18)2/h4-6,8-9,16H,7H2,1-3H3,(H,17,19,20)
InChIKeyCXNIBMUHAXJBMU-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.58
Rot. Bonds3

About 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione

4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione (PubChem CID 82968031) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione
PubChem CID82968031
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione
SMILESCNC(C)c1ccc(Br)cc1N1CC(=O)NC(=O)C1C
InChIInChI=1S/C14H18BrN3O2/c1-8(16-3)11-5-4-10(15)6-12(11)18-7-13(19)17-14(20)9(18)2/h4-6,8-9,16H,7H2,1-3H3,(H,17,19,20)
InChIKeyCXNIBMUHAXJBMU-UHFFFAOYSA-N
XLogP1.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-3-methylpiperazine-2,6-dione
CID 82346677
3-methyl-4-[2-[1-(methylamino)propyl]phenyl]piperazine-2,6-dione
CID 115995318
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione
CID 79026757
1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 82972089
4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
CID 66068332
4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66061174
3-ethyl-4-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66068914
3-methyl-4-[2-[(2-methylpropylamino)methyl]phenyl]piperazine-2,6-dione
CID 66062756
1-[4-bromo-2-(4-propylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 82968790
4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one
CID 82971865
1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine
CID 82956637
1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine
CID 82972103

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione (CID 82968031) is 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione is CNC(C)c1ccc(Br)cc1N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is CXNIBMUHAXJBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-8(16-3)11-5-4-10(15)6-12(11)18-7-13(19)17-14(20)9(18)2/h4-6,8-9,16H,7H2,1-3H3,(H,17,19,20).
What are the key properties of 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione?
4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 340.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 82968031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).