About ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate
ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate (PubChem CID 139917605) has the molecular formula C29H26N6O3
and a molecular weight of 506.57 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate |
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| PubChem CID | 139917605 |
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| Molecular Formula | C29H26N6O3 |
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| Molecular Weight | 506.57 g/mol |
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| Exact Mass | 506.21 |
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| IUPAC Name | ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate |
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| SMILES | CCOC(=O)C(ON=C=C1CC1c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1cccnc1 |
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| InChI | InChI=1S/C29H26N6O3/c1-3-37-29(36)28(21-5-4-12-31-16-21)38-33-17-22-13-24(22)20-8-11-26-25(14-20)34-27(35(26)2)18-32-23-9-6-19(15-30)7-10-23/h4-12,14,16,24,28,32H,3,13,18H2,1-2H3 |
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| InChIKey | IYPAJLQCVFAGNC-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 114.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.57 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate?
The IUPAC name of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate (CID 139917605) is ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate.
What is the SMILES notation for ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate?
The canonical SMILES for ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate is CCOC(=O)C(ON=C=C1CC1c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1cccnc1.
What is the InChIKey of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate?
The InChIKey is IYPAJLQCVFAGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-3-37-29(36)28(21-5-4-12-31-16-21)38-33-17-22-13-24(22)20-8-11-26-25(14-20)34-27(35(26)2)18-32-23-9-6-19(15-30)7-10-23/h4-12,14,16,24,28,32H,3,13,18H2,1-2H3.
What are the key properties of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate?
ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate has a molecular weight of 506.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]cyclopropylidene]methylideneamino]oxy-2-pyridin-3-ylacetate is sourced from PubChem (CID 139917605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).