4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
C49H47N7O2 — CID 158846449
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c1OCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3C)cc2)cc1
InChIInChI=1S/C28H25N3O.C21H22N4O/c1-20-26(17-30-21(2)28(20)32-19-23-6-4-3-5-7-23)18-31-27-14-12-25(13-15-27)24-10-8-22(16-29)9-11-24;1-13-18(11-24-14(2)20(13)26)12-25-19-9-7-16(8-10-19)15-3-5-17(6-4-15)21(22)23/h3-15,17,31H,18-19H2,1-2H3;3-11,25-26H,12H2,1-2H3,(H3,22,23)
InChIKeyIYWXHJFONGJGDK-UHFFFAOYSA-N
MW765.96 g/mol
LogP10.40
Rot. Bonds12
About 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide (PubChem CID 158846449) has the molecular formula C49H47N7O2 and a molecular weight of 765.96 g/mol. Its IUPAC name is 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide |
|---|---|
| PubChem CID | 158846449 |
| Molecular Formula | C49H47N7O2 |
| Molecular Weight | 765.96 g/mol |
| Exact Mass | 765.38 |
| IUPAC Name | 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide |
| SMILES | Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c1OCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3C)cc2)cc1 |
| InChI | InChI=1S/C28H25N3O.C21H22N4O/c1-20-26(17-30-21(2)28(20)32-19-23-6-4-3-5-7-23)18-31-27-14-12-25(13-15-27)24-10-8-22(16-29)9-11-24;1-13-18(11-24-14(2)20(13)26)12-25-19-9-7-16(8-10-19)15-3-5-17(6-4-15)21(22)23/h3-15,17,31H,18-19H2,1-2H3;3-11,25-26H,12H2,1-2H3,(H3,22,23) |
| InChIKey | IYWXHJFONGJGDK-UHFFFAOYSA-N |
| XLogP | 10.40 |
| TPSA | 152.96 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 58 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 765.96 |
| LogP ≤ 5 | 10.40 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
The IUPAC name of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide (CID 158846449) is 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide is Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c1OCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3C)cc2)cc1.
What is the InChIKey of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
The InChIKey is IYWXHJFONGJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O.C21H22N4O/c1-20-26(17-30-21(2)28(20)32-19-23-6-4-3-5-7-23)18-31-27-14-12-25(13-15-27)24-10-8-22(16-29)9-11-24;1-13-18(11-24-14(2)20(13)26)12-25-19-9-7-16(8-10-19)15-3-5-17(6-4-15)21(22)23/h3-15,17,31H,18-19H2,1-2H3;3-11,25-26H,12H2,1-2H3,(H3,22,23).
What are the key properties of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide has a molecular weight of 765.96 g/mol, XLogP of 10.40, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide is sourced from PubChem (CID 158846449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158846449 — identifiers, structure, computed properties (public domain)
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