4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one

C13H16BrN3O2 — CID 55215755

IUPAC4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H16BrN3O2/c1-2-11-12(18)16-5-6-17(11)13(19)9-7-8(15)3-4-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,18)
InChIKeyMSYDSLVJAMRZOY-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.38
Rot. Bonds2

About 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one

4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one (PubChem CID 55215755) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
PubChem CID55215755
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H16BrN3O2/c1-2-11-12(18)16-5-6-17(11)13(19)9-7-8(15)3-4-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,18)
InChIKeyMSYDSLVJAMRZOY-UHFFFAOYSA-N
XLogP1.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-5-methoxybenzoyl)-3-ethylpiperazin-2-one
CID 63601017
4-(2,4-dibromobenzoyl)-3-ethylpiperazin-2-one
CID 103882803
4-(4-bromo-2-chlorobenzoyl)-3-ethylpiperazin-2-one
CID 63600677
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813
4-(2,5-dimethylthiophene-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601701
4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601394
3-ethyl-4-[2-(methylamino)benzoyl]piperazin-2-one
CID 63604913
3-ethyl-4-[5-methyl-2-(methylamino)benzoyl]piperazin-2-one
CID 63604617
3-ethyl-4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-2-one
CID 55217695
3-ethyl-4-(2-hydroxy-3,5-diiodobenzoyl)piperazin-2-one
CID 63601340
4-(6-aminopyridine-2-carbonyl)-3-ethylpiperazin-2-one
CID 55218091

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one (CID 55215755) is 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)c1cc(N)ccc1Br.
What is the InChIKey of 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one?
The InChIKey is MSYDSLVJAMRZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-2-11-12(18)16-5-6-17(11)13(19)9-7-8(15)3-4-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,18).
What are the key properties of 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one?
4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one has a molecular weight of 326.19 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 55215755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).