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

C15H20BrN3O2 — CID 66068332

IUPAC4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(C)NC)cc1Br
InChIInChI=1S/C15H20BrN3O2/c1-4-12-15(21)18-14(20)8-19(12)13-6-5-10(7-11(13)16)9(2)17-3/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,20,21)
InChIKeyPBBJJTQQGMUUHR-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.97
Rot. Bonds4

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

4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66068332) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
PubChem CID66068332
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(C)NC)cc1Br
InChIInChI=1S/C15H20BrN3O2/c1-4-12-15(21)18-14(20)8-19(12)13-6-5-10(7-11(13)16)9(2)17-3/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,20,21)
InChIKeyPBBJJTQQGMUUHR-UHFFFAOYSA-N
XLogP1.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.97
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-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66069126
3-ethyl-4-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66068914
4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
CID 79026800
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
4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-3-methylpiperazine-2,6-dione
CID 82968031
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
CID 66111348
5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 114891889
3-ethyl-4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 66068935
4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66084332
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione (CID 66068332) is 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc(C(C)NC)cc1Br.
What is the InChIKey of 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is PBBJJTQQGMUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-4-12-15(21)18-14(20)8-19(12)13-6-5-10(7-11(13)16)9(2)17-3/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,20,21).
What are the key properties of 4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione?
4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 354.25 g/mol, XLogP of 1.97, 4 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-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).