4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one

C13H18BrN3O — CID 82971865

IUPAC4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one
SMILESCNC(C)c1cc(Br)ccc1N1CCNC(=O)C1
InChIInChI=1S/C13H18BrN3O/c1-9(15-2)11-7-10(14)3-4-12(11)17-6-5-16-13(18)8-17/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyAZGUWEWKONMZGX-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.67
Rot. Bonds3

About 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one

4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one (PubChem CID 82971865) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one
PubChem CID82971865
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one
SMILESCNC(C)c1cc(Br)ccc1N1CCNC(=O)C1
InChIInChI=1S/C13H18BrN3O/c1-9(15-2)11-7-10(14)3-4-12(11)17-6-5-16-13(18)8-17/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyAZGUWEWKONMZGX-UHFFFAOYSA-N
XLogP1.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one 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

1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one
CID 63002709
4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperazin-2-one
CID 78939331
[1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 82972414
1-[5-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
CID 82968673
4-[2-(1-hydroxypropan-2-yl)phenyl]piperazin-2-one
CID 117340762
4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
CID 65361647
1-[5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 82968937
1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine
CID 114410467
1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromophenyl]-N-methylethanamine
CID 82955447
4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
CID 78935671
2-[1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperidin-4-yl]oxyethanol
CID 82955668
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one?
The IUPAC name of 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one (CID 82971865) is 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one is CNC(C)c1cc(Br)ccc1N1CCNC(=O)C1.
What is the InChIKey of 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one?
The InChIKey is AZGUWEWKONMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9(15-2)11-7-10(14)3-4-12(11)17-6-5-16-13(18)8-17/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one?
4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one has a molecular weight of 312.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one is sourced from PubChem (CID 82971865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).