3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one

C12H16BrN3O — CID 114048233

IUPAC3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
SMILESCc1cc(NC2CCCNC2=O)c(Br)cc1N
InChIInChI=1S/C12H16BrN3O/c1-7-5-11(8(13)6-9(7)14)16-10-3-2-4-15-12(10)17/h5-6,10,16H,2-4,14H2,1H3,(H,15,17)
InChIKeyJROQEVNDXALQFY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.03
Rot. Bonds2

About 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one

3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one (PubChem CID 114048233) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one.

Molecular Properties

Compound Name3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
PubChem CID114048233
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
SMILESCc1cc(NC2CCCNC2=O)c(Br)cc1N
InChIInChI=1S/C12H16BrN3O/c1-7-5-11(8(13)6-9(7)14)16-10-3-2-4-15-12(10)17/h5-6,10,16H,2-4,14H2,1H3,(H,15,17)
InChIKeyJROQEVNDXALQFY-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4,5-dimethoxyanilino)piperidin-2-one
CID 83000897
3-(4-amino-2-fluoroanilino)piperidin-2-one
CID 62093075
4-(4-amino-2-bromo-5-methylanilino)pyrrolidin-2-one
CID 106183183
3-(2-amino-3,5-difluoroanilino)piperidin-2-one
CID 113325264
3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
CID 66076668
3-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445834
3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 55161131
3-amino-4-methyl-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 62092532
3-[(5-aminoquinolin-6-yl)amino]piperidin-2-one
CID 62092176
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-2-one
CID 106747635
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544
ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one?
The IUPAC name of 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one (CID 114048233) is 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one.
What is the SMILES notation for 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one?
The canonical SMILES for 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one is Cc1cc(NC2CCCNC2=O)c(Br)cc1N.
What is the InChIKey of 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one?
The InChIKey is JROQEVNDXALQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-7-5-11(8(13)6-9(7)14)16-10-3-2-4-15-12(10)17/h5-6,10,16H,2-4,14H2,1H3,(H,15,17).
What are the key properties of 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one?
3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one has a molecular weight of 298.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one is sourced from PubChem (CID 114048233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).