3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one

C13H17BrN2O3 — CID 71880467

IUPAC3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
SMILESCOc1cc(Br)cc(CNC2CCCNC2=O)c1O
InChIInChI=1S/C13H17BrN2O3/c1-19-11-6-9(14)5-8(12(11)17)7-16-10-3-2-4-15-13(10)18/h5-6,10,16-17H,2-4,7H2,1H3,(H,15,18)
InChIKeyVRPIAEJVQKIVBM-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.53
Rot. Bonds4

About 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one

3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one (PubChem CID 71880467) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
PubChem CID71880467
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
SMILESCOc1cc(Br)cc(CNC2CCCNC2=O)c1O
InChIInChI=1S/C13H17BrN2O3/c1-19-11-6-9(14)5-8(12(11)17)7-16-10-3-2-4-15-13(10)18/h5-6,10,16-17H,2-4,7H2,1H3,(H,15,18)
InChIKeyVRPIAEJVQKIVBM-UHFFFAOYSA-N
XLogP1.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
The IUPAC name of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one (CID 71880467) is 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one.
What is the SMILES notation for 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
The canonical SMILES for 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one is COc1cc(Br)cc(CNC2CCCNC2=O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
The InChIKey is VRPIAEJVQKIVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-19-11-6-9(14)5-8(12(11)17)7-16-10-3-2-4-15-13(10)18/h5-6,10,16-17H,2-4,7H2,1H3,(H,15,18).
What are the key properties of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one has a molecular weight of 329.19 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one is sourced from PubChem (CID 71880467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).