(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one

C20H24FN2O2+ — CID 2184927

IUPAC(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccccc1F)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23FN2O2/c1-16(25-19-10-6-5-9-18(19)21)20(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/p+1/t16-/m0/s1
InChIKeyJJDLSYYBJDLHIF-INIZCTEOSA-O
MW343.42 g/mol
LogP1.52
Rot. Bonds5

About (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one (PubChem CID 2184927) has the molecular formula C20H24FN2O2+ and a molecular weight of 343.42 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
PubChem CID2184927
Molecular FormulaC20H24FN2O2+
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccccc1F)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23FN2O2/c1-16(25-19-10-6-5-9-18(19)21)20(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/p+1/t16-/m0/s1
InChIKeyJJDLSYYBJDLHIF-INIZCTEOSA-O
XLogP1.52
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropan-1-one
CID 7703606
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
CID 8003159
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 9173669
[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
CID 7492696
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
2-(2-fluorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680505
2-(2-fluorophenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 75494329

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one (CID 2184927) is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one is C[C@H](Oc1ccccc1F)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one?
The InChIKey is JJDLSYYBJDLHIF-INIZCTEOSA-O. The full InChI is InChI=1S/C20H23FN2O2/c1-16(25-19-10-6-5-9-18(19)21)20(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one?
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one has a molecular weight of 343.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one is sourced from PubChem (CID 2184927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).