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

C25H34N2O4 — CID 58326088

IUPAC1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1CC(=O)CN1CCN(CC(O)COc2ccccc2OC)CC1
InChIInChI=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
InChIKeyLYFMCFFJODMOBQ-WFGJKAKNSA-N
MW432.59 g/mol
LogP2.48
Rot. Bonds12

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

1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one (PubChem CID 58326088) has the molecular formula C25H34N2O4 and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
PubChem CID58326088
Molecular FormulaC25H34N2O4
Molecular Weight432.59 g/mol
Exact Mass432.29
IUPAC Name1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1CC(=O)CN1CCN(CC(O)COc2ccccc2OC)CC1
InChIInChI=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
InChIKeyLYFMCFFJODMOBQ-WFGJKAKNSA-N
XLogP2.48
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 123533473
1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 58160655
1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]propan-2-one
CID 58326063
1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 160795121
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
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
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
N-(2,4-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 102488561
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-(2,6-dimethylphenoxy)-3-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 54598123
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one (CID 58326088) is 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1CC(=O)CN1CCN(CC(O)COc2ccccc2OC)CC1.
What is the InChIKey of 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
The InChIKey is LYFMCFFJODMOBQ-WFGJKAKNSA-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.
What are the key properties of 1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one has a molecular weight of 432.59 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-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 58326088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).