About 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 76603621) has the molecular formula C22H34N6
and a molecular weight of 382.56 g/mol. Its IUPAC name is 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile.
Molecular Properties
| Compound Name | 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile |
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| PubChem CID | 76603621 |
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| Molecular Formula | C22H34N6 |
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| Molecular Weight | 382.56 g/mol |
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| Exact Mass | 382.28 |
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| IUPAC Name | 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile |
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| SMILES | [C-]#[N+]C(C#N)=C1N(CCCN2CC=CCC2)CCN1CCCN1CCCCC1 |
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| InChI | InChI=1S/C22H34N6/c1-24-21(20-23)22-27(16-8-14-25-10-4-2-5-11-25)18-19-28(22)17-9-15-26-12-6-3-7-13-26/h2,4H,3,5-19H2 |
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| InChIKey | YXTXGXXURRDXNV-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 41.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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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 | 382.56 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile (CID 76603621) is 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1N(CCCN2CC=CCC2)CCN1CCCN1CCCCC1.
What is the InChIKey of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YXTXGXXURRDXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-24-21(20-23)22-27(16-8-14-25-10-4-2-5-11-25)18-19-28(22)17-9-15-26-12-6-3-7-13-26/h2,4H,3,5-19H2.
What are the key properties of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 382.56 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76603621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).