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

C25H34N2O4 — CID 58326081

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

1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one (PubChem CID 58326081) has the molecular formula C25H34N2O4 and a molecular weight of 438.63 g/mol. Its IUPAC name is 1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one
• PubChem CID: 58326081
• Molecular Formula: C25H34N2O4
• Molecular Weight: 438.63 g/mol
• Exact Mass: 438.33
• IUPAC Name: 1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c(CC(=O)C([2H])([2H])N2CCN(CC([2H])(O)COc3ccccc3OC)CC2)c(C([2H])([2H])[2H])c1[2H]
• InChI: InChI=1S/C25H34N2O4/c1-19-7-6-8-20(2)23(19)15-21(28)16-26-11-13-27(14-12-26)17-22(29)18-31-25-10-5-4-9-24(25)30-3/h4-10,22,29H,11-18H2,1-3H3/i1D3,2D3,6D,7D,8D,16D2,22D
• InChIKey: LYFMCFFJODMOBQ-MWPIGMPTSA-N
• XLogP: 2.48
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.63
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one (CID 58326081) is 1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one.

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

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

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

The InChIKey is LYFMCFFJODMOBQ-MWPIGMPTSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-19-7-6-8-20(2)23(19)15-21(28)16-26-11-13-27(14-12-26)17-22(29)18-31-25-10-5-4-9-24(25)30-3/h4-10,22,29H,11-18H2,1-3H3/i1D3,2D3,6D,7D,8D,16D2,22D.

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

1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one has a molecular weight of 438.63 g/mol, XLogP of 2.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dideuterio-1-[4-[2-deuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one is sourced from PubChem (CID 58326081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).