N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide

C23H31N3O4 — CID 71315746

IUPACN-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
SMILES[2H]C([2H])(Oc1ccccc1O)C([2H])(O)C([2H])([2H])N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)/i14D2,16D2,19D
InChIKeyJQTKNELUBGGUKI-HLKXKAATSA-N
MW418.55 g/mol
LogP2.01
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide (PubChem CID 71315746) has the molecular formula C23H31N3O4 and a molecular weight of 418.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
PubChem CID71315746
Molecular FormulaC23H31N3O4
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
SMILES[2H]C([2H])(Oc1ccccc1O)C([2H])(O)C([2H])([2H])N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)/i14D2,16D2,19D
InChIKeyJQTKNELUBGGUKI-HLKXKAATSA-N
XLogP2.01
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25161201
N-[2,6-bis(trideuteriomethyl)phenyl]-2,2-dideuterio-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 59864559
N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 59864557
N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25160499
N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160502
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
2-[4-[3,3-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide
CID 25161205
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
N-[2,6-bis(trideuteriomethyl)phenyl]-2,2-dideuterio-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25157151
[2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate
CID 121245117
N-(2,6-dimethylphenyl)-2-[4-[3-(2-methoxyphenoxy)-2-methylpropyl]piperazin-1-yl]acetamide
CID 71044231
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide (CID 71315746) is N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide is [2H]C([2H])(Oc1ccccc1O)C([2H])(O)C([2H])([2H])N1CCN(CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide?
The InChIKey is JQTKNELUBGGUKI-HLKXKAATSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)/i14D2,16D2,19D.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide has a molecular weight of 418.55 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 71315746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).