1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one

C22H28N2O2 — CID 21352300

IUPAC1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
SMILESCc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(C)c1OC(C)C
InChIInChI=1S/C22H28N2O2/c1-15(2)26-22-16(3)11-19(12-17(22)4)21-13-18(5-8-23-21)14-24-9-6-20(25)7-10-24/h5,8,11-13,15H,6-7,9-10,14H2,1-4H3
InChIKeyBUWBKHBKLOCFPQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.32
Rot. Bonds5

About 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one

1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one (PubChem CID 21352300) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
PubChem CID21352300
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
SMILESCc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(C)c1OC(C)C
InChIInChI=1S/C22H28N2O2/c1-15(2)26-22-16(3)11-19(12-17(22)4)21-13-18(5-8-23-21)14-24-9-6-20(25)7-10-24/h5,8,11-13,15H,6-7,9-10,14H2,1-4H3
InChIKeyBUWBKHBKLOCFPQ-UHFFFAOYSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
The IUPAC name of 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one (CID 21352300) is 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one.
What is the SMILES notation for 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
The canonical SMILES for 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one is Cc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(C)c1OC(C)C.
What is the InChIKey of 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
The InChIKey is BUWBKHBKLOCFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15(2)26-22-16(3)11-19(12-17(22)4)21-13-18(5-8-23-21)14-24-9-6-20(25)7-10-24/h5,8,11-13,15H,6-7,9-10,14H2,1-4H3.
What are the key properties of 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one is sourced from PubChem (CID 21352300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).