methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate

C16H23FN2O2 — CID 106700337

IUPACmethyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNN2C(C)CCCC2C)cc1F
InChIInChI=1S/C16H23FN2O2/c1-11-5-4-6-12(2)19(11)18-10-13-7-8-14(15(17)9-13)16(20)21-3/h7-9,11-12,18H,4-6,10H2,1-3H3
InChIKeyHOJFMGAGDLSPFJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate

methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate (PubChem CID 106700337) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
PubChem CID106700337
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Namemethyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNN2C(C)CCCC2C)cc1F
InChIInChI=1S/C16H23FN2O2/c1-11-5-4-6-12(2)19(11)18-10-13-7-8-14(15(17)9-13)16(20)21-3/h7-9,11-12,18H,4-6,10H2,1-3H3
InChIKeyHOJFMGAGDLSPFJ-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
CID 106700127
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136
N-[[4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]phenyl]methyl]-2,6-dimethylpiperidin-1-amine
CID 24896833
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperidin-1-amine
CID 83009539
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 106698651
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate (CID 106700337) is methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNN2C(C)CCCC2C)cc1F.
What is the InChIKey of methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate?
The InChIKey is HOJFMGAGDLSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11-5-4-6-12(2)19(11)18-10-13-7-8-14(15(17)9-13)16(20)21-3/h7-9,11-12,18H,4-6,10H2,1-3H3.
What are the key properties of methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate has a molecular weight of 294.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106700337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).