N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide

C32H59N5O3 — CID 157080063

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide (PubChem CID 157080063) has the molecular formula C32H59N5O3 and a molecular weight of 561.86 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide
• PubChem CID: 157080063
• Molecular Formula: C32H59N5O3
• Molecular Weight: 561.86 g/mol
• Exact Mass: 561.46
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide
• SMILES: CC(C)C(=O)NC12CCN(CC1)CC2.CC(C)C(=O)NC1CCCCC1.CC(C)C(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/2C11H20N2O.C10H19NO/c1-9(2)10(14)12-11-3-6-13(7-4-11)8-5-11;1-8(2)11(14)12-10-7-13-5-3-9(10)4-6-13;1-8(2)10(12)11-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,14);8-10H,3-7H2,1-2H3,(H,12,14);8-9H,3-7H2,1-2H3,(H,11,12)
• InChIKey: ADKWNAYUQAEMFF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.86
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide (CID 157080063) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide is CC(C)C(=O)NC12CCN(CC1)CC2.CC(C)C(=O)NC1CCCCC1.CC(C)C(=O)NC1CN2CCC1CC2.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide?

The InChIKey is ADKWNAYUQAEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2O.C10H19NO/c1-9(2)10(14)12-11-3-6-13(7-4-11)8-5-11;1-8(2)11(14)12-10-7-13-5-3-9(10)4-6-13;1-8(2)10(12)11-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,14);8-10H,3-7H2,1-2H3,(H,12,14);8-9H,3-7H2,1-2H3,(H,11,12).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide has a molecular weight of 561.86 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide is sourced from PubChem (CID 157080063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).