About azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium
azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium (PubChem CID 172604278) has the molecular formula C29H39ClFN3O2Y-2
and a molecular weight of 605.01 g/mol. Its IUPAC name is azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium.
Molecular Properties
| Compound Name | azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium |
|---|
| PubChem CID | 172604278 |
|---|
| Molecular Formula | C29H39ClFN3O2Y-2 |
|---|
| Molecular Weight | 605.01 g/mol |
|---|
| Exact Mass | 604.18 |
|---|
| IUPAC Name | azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium |
|---|
| SMILES | CC.COOc1cc[c-]c(-c2cc(C(CN)c3ccccc3)ccc2Cl)c1F.NC1CCCCC1.[NH2-].[Y] |
|---|
| InChI | InChI=1S/C21H18ClFNO2.C6H13N.C2H6.H2N.Y/c1-25-26-20-9-5-8-16(21(20)23)17-12-15(10-11-19(17)22)18(13-24)14-6-3-2-4-7-14;7-6-4-2-1-3-5-6;1-2;;/h2-7,9-12,18H,13,24H2,1H3;6H,1-5,7H2;1-2H3;1H2;/q-1;;;-1; |
|---|
| InChIKey | FEMPVYUVZHXZSL-UHFFFAOYSA-N |
|---|
| XLogP | 8.00 |
|---|
| TPSA | 104.00 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 605.01 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Analyze azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium 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 azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
The IUPAC name of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium (CID 172604278) is azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium.
What is the SMILES notation for azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
The canonical SMILES for azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium is CC.COOc1cc[c-]c(-c2cc(C(CN)c3ccccc3)ccc2Cl)c1F.NC1CCCCC1.[NH2-].[Y].
What is the InChIKey of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
The InChIKey is FEMPVYUVZHXZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFNO2.C6H13N.C2H6.H2N.Y/c1-25-26-20-9-5-8-16(21(20)23)17-12-15(10-11-19(17)22)18(13-24)14-6-3-2-4-7-14;7-6-4-2-1-3-5-6;1-2;;/h2-7,9-12,18H,13,24H2,1H3;6H,1-5,7H2;1-2H3;1H2;/q-1;;;-1;.
What are the key properties of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium has a molecular weight of 605.01 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium is sourced from PubChem (CID 172604278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).