8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C21H28N4O3 — CID 22235336

About 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 22235336) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 22235336
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• SMILES: N#Cc1ccc(OCCN2C3CCC2CN(C(=O)NC2CCCCO2)C3)cc1
• InChI: InChI=1S/C21H28N4O3/c22-13-16-4-8-19(9-5-16)27-12-10-25-17-6-7-18(25)15-24(14-17)21(26)23-20-3-1-2-11-28-20/h4-5,8-9,17-18,20H,1-3,6-7,10-12,14-15H2,(H,23,26)
• InChIKey: JRABNFWJLSDPMZ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 22235336) is 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is N#Cc1ccc(OCCN2C3CCC2CN(C(=O)NC2CCCCO2)C3)cc1.

What is the InChIKey of 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is JRABNFWJLSDPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c22-13-16-4-8-19(9-5-16)27-12-10-25-17-6-7-18(25)15-24(14-17)21(26)23-20-3-1-2-11-28-20/h4-5,8-9,17-18,20H,1-3,6-7,10-12,14-15H2,(H,23,26).

What are the key properties of 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 22235336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).