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

C24H33N3O4 — CID 25160499

IUPACN-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
SMILES[2H]c1c([2H])c(C)c(NC(=O)CN2CCN(CC([2H])(O)C([2H])([2H])Oc3ccccc3OC)CC2)c(C)c1[2H]
InChIInChI=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,17D2,20D
InChIKeyXKLMZUWKNUAPSZ-PNLFNGONSA-N
MW433.58 g/mol
LogP2.31
Rot. Bonds9

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

N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide (PubChem CID 25160499) has the molecular formula C24H33N3O4 and a molecular weight of 433.58 g/mol. Its IUPAC name is N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
PubChem CID25160499
Molecular FormulaC24H33N3O4
Molecular Weight433.58 g/mol
Exact Mass433.28
IUPAC NameN-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
SMILES[2H]c1c([2H])c(C)c(NC(=O)CN2CCN(CC([2H])(O)C([2H])([2H])Oc3ccccc3OC)CC2)c(C)c1[2H]
InChIInChI=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,17D2,20D
InChIKeyXKLMZUWKNUAPSZ-PNLFNGONSA-N
XLogP2.31
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3,3-dideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-N-(3,4,5-trideuterio-2,6-dimethylphenyl)acetamide
CID 25161205
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
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
2,2-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
N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 71315746
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-3-(2,3,4,5-tetradeuterio-6-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25227266
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-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide?
The IUPAC name of 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) is N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide is [2H]c1c([2H])c(C)c(NC(=O)CN2CCN(CC([2H])(O)C([2H])([2H])Oc3ccccc3OC)CC2)c(C)c1[2H].
What is the InChIKey of N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide?
The InChIKey is XKLMZUWKNUAPSZ-PNLFNGONSA-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,17D2,20D.
What are the key properties of N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide?
N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide has a molecular weight of 433.58 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 N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25160499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).