5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one

C13H17BrN2O3 — CID 64541449

IUPAC5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(Br)c(C2NC(=O)CCC2N)cc1OC
InChIInChI=1S/C13H17BrN2O3/c1-18-10-5-7(8(14)6-11(10)19-2)13-9(15)3-4-12(17)16-13/h5-6,9,13H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyGWKIWIDTUFEXDS-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.74
Rot. Bonds3

About 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one

5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one (PubChem CID 64541449) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one
PubChem CID64541449
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(Br)c(C2NC(=O)CCC2N)cc1OC
InChIInChI=1S/C13H17BrN2O3/c1-18-10-5-7(8(14)6-11(10)19-2)13-9(15)3-4-12(17)16-13/h5-6,9,13H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyGWKIWIDTUFEXDS-UHFFFAOYSA-N
XLogP1.74
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one?
The IUPAC name of 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one (CID 64541449) is 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one is COc1cc(Br)c(C2NC(=O)CCC2N)cc1OC.
What is the InChIKey of 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one?
The InChIKey is GWKIWIDTUFEXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-18-10-5-7(8(14)6-11(10)19-2)13-9(15)3-4-12(17)16-13/h5-6,9,13H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one?
5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one has a molecular weight of 329.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 64541449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).