1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one

C16H22F2N2O3 — CID 56711070

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
SMILESCN(CCO)CC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C16H22F2N2O3/c1-19(8-9-21)11-16(23)6-3-7-20(15(16)22)10-12-4-2-5-13(17)14(12)18/h2,4-5,21,23H,3,6-11H2,1H3
InChIKeyYMHSGZDTRDVQGU-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.74
Rot. Bonds6

About 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one (PubChem CID 56711070) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
PubChem CID56711070
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
SMILESCN(CCO)CC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C16H22F2N2O3/c1-19(8-9-21)11-16(23)6-3-7-20(15(16)22)10-12-4-2-5-13(17)14(12)18/h2,4-5,21,23H,3,6-11H2,1H3
InChIKeyYMHSGZDTRDVQGU-UHFFFAOYSA-N
XLogP0.74
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one (CID 56711070) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one is CN(CCO)CC1(O)CCCN(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
The InChIKey is YMHSGZDTRDVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-19(8-9-21)11-16(23)6-3-7-20(15(16)22)10-12-4-2-5-13(17)14(12)18/h2,4-5,21,23H,3,6-11H2,1H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one has a molecular weight of 328.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one is sourced from PubChem (CID 56711070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).