About 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride (PubChem CID 67196552) has the molecular formula C26H23ClN4O
and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride.
Molecular Properties
| Compound Name | 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride |
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| PubChem CID | 67196552 |
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| Molecular Formula | C26H23ClN4O |
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| Molecular Weight | 442.95 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride |
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| SMILES | Cl.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3cncc(C#Cc4ccccc4)c3)CC2)c1 |
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| InChI | InChI=1S/C26H22N4O.ClH/c27-25(28)23-8-4-7-22(16-23)21-11-13-30(14-12-21)26(31)24-15-20(17-29-18-24)10-9-19-5-2-1-3-6-19;/h1-8,11,15-18H,12-14H2,(H3,27,28);1H |
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| InChIKey | YFHMHJBZQCONKR-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 83.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.95 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride (CID 67196552) is 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3cncc(C#Cc4ccccc4)c3)CC2)c1.
What is the InChIKey of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
The InChIKey is YFHMHJBZQCONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O.ClH/c27-25(28)23-8-4-7-22(16-23)21-11-13-30(14-12-21)26(31)24-15-20(17-29-18-24)10-9-19-5-2-1-3-6-19;/h1-8,11,15-18H,12-14H2,(H3,27,28);1H.
What are the key properties of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 67196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).