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

C24H33N3O4 — CID 25160695

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

2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide (PubChem CID 25160695) has the molecular formula C24H33N3O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide
• PubChem CID: 25160695
• Molecular Formula: C24H33N3O4
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.32
• IUPAC Name: 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c(NC(=O)C([2H])([2H])N2CCN(CC(O)COc3ccccc3OC)CC2)c(C([2H])([2H])[2H])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)/i1D3,2D3,6D,7D,8D,16D2
• InChIKey: XKLMZUWKNUAPSZ-RXWIBIQPSA-N
• XLogP: 2.31
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide (CID 25160695) is 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide is [2H]c1c([2H])c(C([2H])([2H])[2H])c(NC(=O)C([2H])([2H])N2CCN(CC(O)COc3ccccc3OC)CC2)c(C([2H])([2H])[2H])c1[2H].

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

The InChIKey is XKLMZUWKNUAPSZ-RXWIBIQPSA-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)/i1D3,2D3,6D,7D,8D,16D2.

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

2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide has a molecular weight of 438.61 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]acetamide is sourced from PubChem (CID 25160695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).