About 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 126668079) has the molecular formula C32H46N4O6
and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
Molecular Properties
| Compound Name | 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide |
|---|
| PubChem CID | 126668079 |
|---|
| Molecular Formula | C32H46N4O6 |
|---|
| Molecular Weight | 582.74 g/mol |
|---|
| Exact Mass | 582.34 |
|---|
| IUPAC Name | 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide |
|---|
| SMILES | CC(=O)CCc1cn(CCOCCOCCOCCNC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nn1 |
|---|
| InChI | InChI=1S/C32H46N4O6/c1-24(37)2-5-29-22-36(35-34-29)9-11-40-13-15-41-14-12-39-10-8-33-31(38)23-42-30-6-3-28(4-7-30)32-19-25-16-26(20-32)18-27(17-25)21-32/h3-4,6-7,22,25-27H,2,5,8-21,23H2,1H3,(H,33,38) |
|---|
| InChIKey | YILAKARASRKFCQ-UHFFFAOYSA-N |
|---|
| XLogP | 3.51 |
|---|
| TPSA | 113.80 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 19 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 582.74 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 126668079) is 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC(=O)CCc1cn(CCOCCOCCOCCNC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nn1.
What is the InChIKey of 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is YILAKARASRKFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-24(37)2-5-29-22-36(35-34-29)9-11-40-13-15-41-14-12-39-10-8-33-31(38)23-42-30-6-3-28(4-7-30)32-19-25-16-26(20-32)18-27(17-25)21-32/h3-4,6-7,22,25-27H,2,5,8-21,23H2,1H3,(H,33,38).
What are the key properties of 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 582.74 g/mol, XLogP of 3.51, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 126668079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).