About N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide
N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide (PubChem CID 10119912) has the molecular formula C32H30N6O3
and a molecular weight of 546.63 g/mol. Its IUPAC name is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide.
Molecular Properties
| Compound Name | N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide |
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| PubChem CID | 10119912 |
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| Molecular Formula | C32H30N6O3 |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide |
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| SMILES | CCOc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OCC)o1 |
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| InChI | InChI=1S/C32H30N6O3/c1-3-39-29-19-21(37-31(33)25-9-5-7-17-35-25)11-13-23(29)27-15-16-28(41-27)24-14-12-22(20-30(24)40-4-2)38-32(34)26-10-6-8-18-36-26/h5-20H,3-4H2,1-2H3,(H2,33,37)(H2,34,38) |
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| InChIKey | XHCWZWDZRBBRFX-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 134.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.63 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide (CID 10119912) is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide is CCOc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OCC)o1.
What is the InChIKey of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide?
The InChIKey is XHCWZWDZRBBRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-3-39-29-19-21(37-31(33)25-9-5-7-17-35-25)11-13-23(29)27-15-16-28(41-27)24-14-12-22(20-30(24)40-4-2)38-32(34)26-10-6-8-18-36-26/h5-20H,3-4H2,1-2H3,(H2,33,37)(H2,34,38).
What are the key properties of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide?
N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide has a molecular weight of 546.63 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-ethoxyphenyl]furan-2-yl]-3-ethoxyphenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 10119912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).