3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

C20H29FN2O3 — CID 45236045

IUPAC3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNC3CCCCC3)C2=O)c1
InChIInChI=1S/C20H29FN2O3/c1-26-17-8-9-18(21)15(12-17)13-23-11-5-10-20(25,19(23)24)14-22-16-6-3-2-4-7-16/h8-9,12,16,22,25H,2-7,10-11,13-14H2,1H3
InChIKeyWHXNNFKEXBADFX-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.61
Rot. Bonds6

About 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45236045) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45236045
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNC3CCCCC3)C2=O)c1
InChIInChI=1S/C20H29FN2O3/c1-26-17-8-9-18(21)15(12-17)13-23-11-5-10-20(25,19(23)24)14-22-16-6-3-2-4-7-16/h8-9,12,16,22,25H,2-7,10-11,13-14H2,1H3
InChIKeyWHXNNFKEXBADFX-UHFFFAOYSA-N
XLogP2.61
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 26398177
3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 45227459
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
CID 56708991
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 45236045) is 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CNC3CCCCC3)C2=O)c1.
What is the InChIKey of 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is WHXNNFKEXBADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-26-17-8-9-18(21)15(12-17)13-23-11-5-10-20(25,19(23)24)14-22-16-6-3-2-4-7-16/h8-9,12,16,22,25H,2-7,10-11,13-14H2,1H3.
What are the key properties of 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 364.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45236045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).