3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one

C14H19BrN2O3 — CID 47087472

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one
SMILESCOc1cc(Br)c(CNC2CCCNC2=O)cc1OC
InChIInChI=1S/C14H19BrN2O3/c1-19-12-6-9(10(15)7-13(12)20-2)8-17-11-4-3-5-16-14(11)18/h6-7,11,17H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyCXBJNHCCFWOFSH-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.83
Rot. Bonds5

About 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one

3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one (PubChem CID 47087472) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one
PubChem CID47087472
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one
SMILESCOc1cc(Br)c(CNC2CCCNC2=O)cc1OC
InChIInChI=1S/C14H19BrN2O3/c1-19-12-6-9(10(15)7-13(12)20-2)8-17-11-4-3-5-16-14(11)18/h6-7,11,17H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyCXBJNHCCFWOFSH-UHFFFAOYSA-N
XLogP1.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one (CID 47087472) is 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one is COc1cc(Br)c(CNC2CCCNC2=O)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one?
The InChIKey is CXBJNHCCFWOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-12-6-9(10(15)7-13(12)20-2)8-17-11-4-3-5-16-14(11)18/h6-7,11,17H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one?
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one has a molecular weight of 343.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]piperidin-2-one is sourced from PubChem (CID 47087472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).