3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

C18H27FN2O2 — CID 45223099

IUPAC3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCC(C)(C)CNCC1(O)CCCN(Cc2ccccc2F)C1=O
InChIInChI=1S/C18H27FN2O2/c1-17(2,3)12-20-13-18(23)9-6-10-21(16(18)22)11-14-7-4-5-8-15(14)19/h4-5,7-8,20,23H,6,9-13H2,1-3H3
InChIKeyNGBBQXQKOYLWAB-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.31
Rot. Bonds5

About 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45223099) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45223099
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCC(C)(C)CNCC1(O)CCCN(Cc2ccccc2F)C1=O
InChIInChI=1S/C18H27FN2O2/c1-17(2,3)12-20-13-18(23)9-6-10-21(16(18)22)11-14-7-4-5-8-15(14)19/h4-5,7-8,20,23H,6,9-13H2,1-3H3
InChIKeyNGBBQXQKOYLWAB-UHFFFAOYSA-N
XLogP2.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45223099) is 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is CC(C)(C)CNCC1(O)CCCN(Cc2ccccc2F)C1=O.
What is the InChIKey of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is NGBBQXQKOYLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-17(2,3)12-20-13-18(23)9-6-10-21(16(18)22)11-14-7-4-5-8-15(14)19/h4-5,7-8,20,23H,6,9-13H2,1-3H3.
What are the key properties of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 322.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45223099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).