1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone

C29H34N2O2 — CID 159234890

About 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone

1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone (PubChem CID 159234890) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• PubChem CID: 159234890
• Molecular Formula: C29H34N2O2
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.26
• IUPAC Name: 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• SMILES: CC1(C)CC(CC(=O)c2ccc(COc3cccc(-c4cccnc4)c3)cc2)CC(C)(C)N1
• InChI: InChI=1S/C29H34N2O2/c1-28(2)17-22(18-29(3,4)31-28)15-27(32)23-12-10-21(11-13-23)20-33-26-9-5-7-24(16-26)25-8-6-14-30-19-25/h5-14,16,19,22,31H,15,17-18,20H2,1-4H3
• InChIKey: KTIRFWWJDWCWNH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?

The IUPAC name of 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone (CID 159234890) is 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone.

What is the SMILES notation for 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?

The canonical SMILES for 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone is CC1(C)CC(CC(=O)c2ccc(COc3cccc(-c4cccnc4)c3)cc2)CC(C)(C)N1.

What is the InChIKey of 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?

The InChIKey is KTIRFWWJDWCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-28(2)17-22(18-29(3,4)31-28)15-27(32)23-12-10-21(11-13-23)20-33-26-9-5-7-24(16-26)25-8-6-14-30-19-25/h5-14,16,19,22,31H,15,17-18,20H2,1-4H3.

What are the key properties of 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?

1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone has a molecular weight of 442.60 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 159234890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).