1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone

C16H23FN2O2 — CID 43793182

IUPAC1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN2CCC(N(C)C)CC2)c1O
InChIInChI=1S/C16H23FN2O2/c1-11(20)15-9-13(17)8-12(16(15)21)10-19-6-4-14(5-7-19)18(2)3/h8-9,14,21H,4-7,10H2,1-3H3
InChIKeyXHAAUTBTHZRQLB-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.26
Rot. Bonds4

About 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone

1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone (PubChem CID 43793182) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
PubChem CID43793182
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN2CCC(N(C)C)CC2)c1O
InChIInChI=1S/C16H23FN2O2/c1-11(20)15-9-13(17)8-12(16(15)21)10-19-6-4-14(5-7-19)18(2)3/h8-9,14,21H,4-7,10H2,1-3H3
InChIKeyXHAAUTBTHZRQLB-UHFFFAOYSA-N
XLogP2.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62030724
1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 55028009
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
1-[5-fluoro-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-hydroxyphenyl]ethanone
CID 78893807
1-[5-fluoro-2-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43793203
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
1-[5-fluoro-2-hydroxy-3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 111858361
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220
CID 140622443
CID 140622443
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
1-[5-fluoro-2-hydroxy-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 61431961

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone (CID 43793182) is 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone is CC(=O)c1cc(F)cc(CN2CCC(N(C)C)CC2)c1O.
What is the InChIKey of 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The InChIKey is XHAAUTBTHZRQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11(20)15-9-13(17)8-12(16(15)21)10-19-6-4-14(5-7-19)18(2)3/h8-9,14,21H,4-7,10H2,1-3H3.
What are the key properties of 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone has a molecular weight of 294.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 43793182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).