2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

C31H45N3O4 — CID 135314309

About 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 135314309) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
• PubChem CID: 135314309
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
• SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C.CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
• InChI: InChI=1S/C17H23NO3.C14H22N2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h2-6,13-16,19H,7-11H2,1H3;7-9H,5-6,10H2,1-4H3,(H,15,17)/t13-,14+,15?,16?
• InChIKey: FOYMAOVBFPLZSD-ZZJGABIISA-N
• XLogP: 4.51
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?

The IUPAC name of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 135314309) is 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

What is the SMILES notation for 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?

The canonical SMILES for 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is CCN(CC)CC(=O)Nc1c(C)cccc1C.CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.

What is the InChIKey of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?

The InChIKey is FOYMAOVBFPLZSD-ZZJGABIISA-N. The full InChI is InChI=1S/C17H23NO3.C14H22N2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h2-6,13-16,19H,7-11H2,1H3;7-9H,5-6,10H2,1-4H3,(H,15,17)/t13-,14+,15?,16?;.

What are the key properties of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?

2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 523.72 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 135314309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).