About N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide (PubChem CID 118370587) has the molecular formula C23H32FN5O2
and a molecular weight of 429.54 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide.
Molecular Properties
| Compound Name | N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide |
|---|
| PubChem CID | 118370587 |
|---|
| Molecular Formula | C23H32FN5O2 |
|---|
| Molecular Weight | 429.54 g/mol |
|---|
| Exact Mass | 429.25 |
|---|
| IUPAC Name | N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide |
|---|
| SMILES | CN(N)/N=C(\N)C1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)C4O)C1 |
|---|
| InChI | InChI=1S/C23H32FN5O2/c1-28(26)27-22(25)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12,26H2,1H3,(H2,25,27) |
|---|
| InChIKey | HXVSAHYFNKLICT-UHFFFAOYSA-N |
|---|
| XLogP | 1.42 |
|---|
| TPSA | 108.18 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 429.54 |
| LogP ≤ 5 | 1.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide 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 N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide (CID 118370587) is N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide is CN(N)/N=C(\N)C1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)C4O)C1.
What is the InChIKey of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
The InChIKey is HXVSAHYFNKLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-28(26)27-22(25)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12,26H2,1H3,(H2,25,27).
What are the key properties of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide has a molecular weight of 429.54 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide is sourced from PubChem (CID 118370587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).