3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid

C16H24FN3O2 — CID 84753447

IUPAC3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
SMILESCCN1CCN(c2cc(CNCCC(=O)O)ccc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-2-19-7-9-20(10-8-19)15-11-13(3-4-14(15)17)12-18-6-5-16(21)22/h3-4,11,18H,2,5-10,12H2,1H3,(H,21,22)
InChIKeySDRTXWXLOOMAQF-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.53
Rot. Bonds7

About 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid

3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid (PubChem CID 84753447) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
PubChem CID84753447
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
SMILESCCN1CCN(c2cc(CNCCC(=O)O)ccc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-2-19-7-9-20(10-8-19)15-11-13(3-4-14(15)17)12-18-6-5-16(21)22/h3-4,11,18H,2,5-10,12H2,1H3,(H,21,22)
InChIKeySDRTXWXLOOMAQF-UHFFFAOYSA-N
XLogP1.53
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.53
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

3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
CID 84753389
N-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 84753440
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
1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84747073
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
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
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84753773

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid (CID 84753447) is 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid is CCN1CCN(c2cc(CNCCC(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid?
The InChIKey is SDRTXWXLOOMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-2-19-7-9-20(10-8-19)15-11-13(3-4-14(15)17)12-18-6-5-16(21)22/h3-4,11,18H,2,5-10,12H2,1H3,(H,21,22).
What are the key properties of 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid?
3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid is sourced from PubChem (CID 84753447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).