phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide

C21H26BrNO2 — CID 25400

IUPACphenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide
SMILESCC(COc1ccccc1C(=O)c1ccccc1)[NH+]1CCCCC1.[Br-]
InChIInChI=1S/C21H25NO2.BrH/c1-17(22-14-8-3-9-15-22)16-24-20-13-7-6-12-19(20)21(23)18-10-4-2-5-11-18;/h2,4-7,10-13,17H,3,8-9,14-16H2,1H3;1H
InChIKeyNEQRJYWSHMKNSF-UHFFFAOYSA-N
MW404.35 g/mol
LogP-0.24
Rot. Bonds6

About phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide

phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide (PubChem CID 25400) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide.

Molecular Properties

Compound Namephenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide
PubChem CID25400
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Namephenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide
SMILESCC(COc1ccccc1C(=O)c1ccccc1)[NH+]1CCCCC1.[Br-]
InChIInChI=1S/C21H25NO2.BrH/c1-17(22-14-8-3-9-15-22)16-24-20-13-7-6-12-19(20)21(23)18-10-4-2-5-11-18;/h2,4-7,10-13,17H,3,8-9,14-16H2,1H3;1H
InChIKeyNEQRJYWSHMKNSF-UHFFFAOYSA-N
XLogP-0.24
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Propafenone
CID 4932
Flavoxate
CID 3354
Propafenone Hydrochloride
CID 36708
Flavoxate Hydrochloride
CID 441345
Etafenone
CID 3275
Propafenone, (R)-
CID 184819
Polysulfide rubber
CID 2856734
Diprafenone
CID 71249
Propafenone, (S)-
CID 184820
1-Propanone, 1-(2-(2-(diethylamino)ethoxy)phenyl)-3-phenyl-, hydrochloride (1:1)
CID 102220
Tcmdc-123621
CID 2400619
(S)-(-)-propafenone hydrochloride
CID 184822

Frequently Asked Questions

What is the IUPAC name of phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide?
The IUPAC name of phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide (CID 25400) is phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide.
What is the SMILES notation for phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide?
The canonical SMILES for phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide is CC(COc1ccccc1C(=O)c1ccccc1)[NH+]1CCCCC1.[Br-].
What is the InChIKey of phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide?
The InChIKey is NEQRJYWSHMKNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.BrH/c1-17(22-14-8-3-9-15-22)16-24-20-13-7-6-12-19(20)21(23)18-10-4-2-5-11-18;/h2,4-7,10-13,17H,3,8-9,14-16H2,1H3;1H.
What are the key properties of phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide?
phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide has a molecular weight of 404.35 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone bromide is sourced from PubChem (CID 25400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).