2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid

C16H22FN3O3 — CID 84753113

IUPAC2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid
SMILESCC(=O)N1CCN(Cc2ccc(F)c(N(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H22FN3O3/c1-12(21)20-7-5-19(6-8-20)10-13-3-4-14(17)15(9-13)18(2)11-16(22)23/h3-4,9H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyVXFDSLIURYCSEE-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.01
Rot. Bonds5

About 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid

2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid (PubChem CID 84753113) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid
PubChem CID84753113
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid
SMILESCC(=O)N1CCN(Cc2ccc(F)c(N(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H22FN3O3/c1-12(21)20-7-5-19(6-8-20)10-13-3-4-14(17)15(9-13)18(2)11-16(22)23/h3-4,9H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyVXFDSLIURYCSEE-UHFFFAOYSA-N
XLogP1.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid?
The IUPAC name of 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid (CID 84753113) is 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid?
The canonical SMILES for 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid is CC(=O)N1CCN(Cc2ccc(F)c(N(C)CC(=O)O)c2)CC1.
What is the InChIKey of 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid?
The InChIKey is VXFDSLIURYCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-12(21)20-7-5-19(6-8-20)10-13-3-4-14(17)15(9-13)18(2)11-16(22)23/h3-4,9H,5-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid?
2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid has a molecular weight of 323.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluoro-N-methylanilino]acetic acid is sourced from PubChem (CID 84753113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).