About 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile
4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile (PubChem CID 144713138) has the molecular formula C25H34N8O
and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile.
Molecular Properties
| Compound Name | 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile |
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| PubChem CID | 144713138 |
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| Molecular Formula | C25H34N8O |
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| Molecular Weight | 462.60 g/mol |
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| Exact Mass | 462.29 |
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| IUPAC Name | 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile |
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| SMILES | C[C@H]1CCCCC1C#N.[H]/N=C/C=N\NC(C)(C)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1 |
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| InChI | InChI=1S/C17H21N7O.C8H13N/c1-17(2,24-22-10-8-18)11-3-5-12(6-4-11)23-15(20)14-13(19)7-9-21-16(14)25;1-7-4-2-3-5-8(7)6-9/h3-10,18,24H,1-2H3,(H2,20,23)(H3,19,21,25);7-8H,2-5H2,1H3/b18-8+,22-10-;/t;7-,8?/m.0/s1 |
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| InChIKey | AFJKCMBGHNKQPJ-AUPUOQTFSA-N |
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| XLogP | 3.79 |
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| TPSA | 169.29 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 462.60 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile?
The IUPAC name of 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile (CID 144713138) is 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile is C[C@H]1CCCCC1C#N.[H]/N=C/C=N\NC(C)(C)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1.
What is the InChIKey of 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile?
The InChIKey is AFJKCMBGHNKQPJ-AUPUOQTFSA-N. The full InChI is InChI=1S/C17H21N7O.C8H13N/c1-17(2,24-22-10-8-18)11-3-5-12(6-4-11)23-15(20)14-13(19)7-9-21-16(14)25;1-7-4-2-3-5-8(7)6-9/h3-10,18,24H,1-2H3,(H2,20,23)(H3,19,21,25);7-8H,2-5H2,1H3/b18-8+,22-10-;/t;7-,8?/m.0/s1.
What are the key properties of 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile?
4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile has a molecular weight of 462.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 144713138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).