4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione

C13H16ClN3O2 — CID 66084332

IUPAC4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
SMILESCNC(C)c1ccc(N2CC(=O)NC(=O)C2)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c1-8(15-2)9-3-4-11(10(14)5-9)17-6-12(18)16-13(19)7-17/h3-5,8,15H,6-7H2,1-2H3,(H,16,18,19)
InChIKeyFUGJXJUKBGUIMT-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.08
Rot. Bonds3

About 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione

4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione (PubChem CID 66084332) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
PubChem CID66084332
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
SMILESCNC(C)c1ccc(N2CC(=O)NC(=O)C2)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c1-8(15-2)9-3-4-11(10(14)5-9)17-6-12(18)16-13(19)7-17/h3-5,8,15H,6-7H2,1-2H3,(H,16,18,19)
InChIKeyFUGJXJUKBGUIMT-UHFFFAOYSA-N
XLogP1.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.08
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-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
CID 66083936
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine
CID 65280960
4-(4-amino-2-chlorophenyl)piperazine-2,6-dione
CID 66083498
1-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 62909682
1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 107393135
1-[2-chloro-4-[1-(methylamino)ethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196369
4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
CID 78935671
1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine
CID 62910990
4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005316
4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
CID 66068332
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione (CID 66084332) is 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione is CNC(C)c1ccc(N2CC(=O)NC(=O)C2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione?
The InChIKey is FUGJXJUKBGUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8(15-2)9-3-4-11(10(14)5-9)17-6-12(18)16-13(19)7-17/h3-5,8,15H,6-7H2,1-2H3,(H,16,18,19).
What are the key properties of 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione?
4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione has a molecular weight of 281.74 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione is sourced from PubChem (CID 66084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).