3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide

C16H24FN3O — CID 114515450

IUPAC3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
SMILESCN1CCC(CCNCc2ccc(C(N)=O)cc2F)CC1
InChIInChI=1S/C16H24FN3O/c1-20-8-5-12(6-9-20)4-7-19-11-14-3-2-13(16(18)21)10-15(14)17/h2-3,10,12,19H,4-9,11H2,1H3,(H2,18,21)
InChIKeyIOWHUWJVZORWBY-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.75
Rot. Bonds6

About 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide

3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide (PubChem CID 114515450) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
PubChem CID114515450
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
SMILESCN1CCC(CCNCc2ccc(C(N)=O)cc2F)CC1
InChIInChI=1S/C16H24FN3O/c1-20-8-5-12(6-9-20)4-7-19-11-14-3-2-13(16(18)21)10-15(14)17/h2-3,10,12,19H,4-9,11H2,1H3,(H2,18,21)
InChIKeyIOWHUWJVZORWBY-UHFFFAOYSA-N
XLogP1.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615001
4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzene-1,3-diol
CID 115614980
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
CID 43566993
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
4-[3-[(2-cyclohexylethylamino)methyl]-4-fluorophenyl]benzamide
CID 58276415
3-fluoro-4-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]benzamide
CID 43567385
3-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79357949
3,4,5-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115610737
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
3-fluoro-4-[[(4-methylcyclohexyl)amino]methyl]benzamide
CID 28579771
3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
CID 106310179

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide?
The IUPAC name of 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide (CID 114515450) is 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide is CN1CCC(CCNCc2ccc(C(N)=O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide?
The InChIKey is IOWHUWJVZORWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-20-8-5-12(6-9-20)4-7-19-11-14-3-2-13(16(18)21)10-15(14)17/h2-3,10,12,19H,4-9,11H2,1H3,(H2,18,21).
What are the key properties of 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide?
3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide has a molecular weight of 293.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide is sourced from PubChem (CID 114515450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).