2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

C25H31NO3 — CID 4113428

About 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 4113428) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
• PubChem CID: 4113428
• Molecular Formula: C25H31NO3
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.23
• IUPAC Name: 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
• SMILES: Cc1ccc(Oc2ccc(OCC(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)cc1
• InChI: InChI=1S/C25H31NO3/c1-18-5-7-21(8-6-18)29-22-11-9-20(10-12-22)28-15-23(27)26-17-25(4)14-19(26)13-24(2,3)16-25/h5-12,19H,13-17H2,1-4H3
• InChIKey: HTRMUAOCOZHWJR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

The IUPAC name of 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 4113428) is 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

What is the SMILES notation for 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

The canonical SMILES for 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is Cc1ccc(Oc2ccc(OCC(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)cc1.

What is the InChIKey of 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

The InChIKey is HTRMUAOCOZHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-18-5-7-21(8-6-18)29-22-11-9-20(10-12-22)28-15-23(27)26-17-25(4)14-19(26)13-24(2,3)16-25/h5-12,19H,13-17H2,1-4H3.

What are the key properties of 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 393.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 4113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).