1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone

C16H24FN3O2 — CID 84747073

IUPAC1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(CNCCCO)ccc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-13(22)19-6-8-20(9-7-19)16-11-14(3-4-15(16)17)12-18-5-2-10-21/h3-4,11,18,21H,2,5-10,12H2,1H3
InChIKeyVARUGVSUCRWQJY-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.97
Rot. Bonds6

About 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 84747073) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID84747073
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(CNCCCO)ccc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-13(22)19-6-8-20(9-7-19)16-11-14(3-4-15(16)17)12-18-5-2-10-21/h3-4,11,18,21H,2,5-10,12H2,1H3
InChIKeyVARUGVSUCRWQJY-UHFFFAOYSA-N
XLogP0.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84753773
3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
CID 84753447
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
CID 84753389
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
CID 84753248
N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 84753782
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]-2-phenylethanamine
CID 84753885
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
CID 84753315
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
CID 84753457
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone (CID 84747073) is 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(CNCCCO)ccc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is VARUGVSUCRWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-13(22)19-6-8-20(9-7-19)16-11-14(3-4-15(16)17)12-18-5-2-10-21/h3-4,11,18,21H,2,5-10,12H2,1H3.
What are the key properties of 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 309.39 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 84747073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).