1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one

C14H18ClNO — CID 79406157

IUPAC1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one
SMILESCC1C(=O)CCN(Cc2cccc(Cl)c2)C1C
InChIInChI=1S/C14H18ClNO/c1-10-11(2)16(7-6-14(10)17)9-12-4-3-5-13(15)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyJOOXLFPEWFUKJE-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.14
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one

1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one (PubChem CID 79406157) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one
PubChem CID79406157
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one
SMILESCC1C(=O)CCN(Cc2cccc(Cl)c2)C1C
InChIInChI=1S/C14H18ClNO/c1-10-11(2)16(7-6-14(10)17)9-12-4-3-5-13(15)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyJOOXLFPEWFUKJE-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one (CID 79406157) is 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one is CC1C(=O)CCN(Cc2cccc(Cl)c2)C1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
The InChIKey is JOOXLFPEWFUKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-11(2)16(7-6-14(10)17)9-12-4-3-5-13(15)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one has a molecular weight of 251.76 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one is sourced from PubChem (CID 79406157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).