2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide

C24H33N3O4 — CID 25160759

About 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide

2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide (PubChem CID 25160759) has the molecular formula C24H33N3O4 and a molecular weight of 432.58 g/mol. Its IUPAC name is 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide
• PubChem CID: 25160759
• Molecular Formula: C24H33N3O4
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.28
• IUPAC Name: 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide
• SMILES: [2H]c1c([2H])c(C)c(NC(=O)CN2CCN(C([2H])([2H])C(O)COc3ccccc3OC)CC2)c(C)c1[2H]
• InChI: InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/i6D,7D,8D,15D2
• InChIKey: XKLMZUWKNUAPSZ-CXESZKEESA-N
• XLogP: 2.31
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide (CID 25160759) is 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide is [2H]c1c([2H])c(C)c(NC(=O)CN2CCN(C([2H])([2H])C(O)COc3ccccc3OC)CC2)c(C)c1[2H].

What is the InChIKey of 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide?

The InChIKey is XKLMZUWKNUAPSZ-CXESZKEESA-N. The full InChI is InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/i6D,7D,8D,15D2.

What are the key properties of 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide?

2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide has a molecular weight of 432.58 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 25160759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).