About ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 56602735) has the molecular formula C29H32N6O4
and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate |
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| PubChem CID | 56602735 |
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| Molecular Formula | C29H32N6O4 |
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| Molecular Weight | 528.61 g/mol |
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| Exact Mass | 528.25 |
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| IUPAC Name | ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate |
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| SMILES | [H]/N=C(\OCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 |
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| InChI | InChI=1S/C29H32N6O4/c1-4-38-27(36)15-17-35(25-8-6-7-16-31-25)29(37)21-11-14-24-23(18-21)33-26(34(24)3)19-32-22-12-9-20(10-13-22)28(30)39-5-2/h6-14,16,18,30,32H,4-5,15,17,19H2,1-3H3/b30-28- |
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| InChIKey | BXFMIILPWULKDH-HYOGKJQXSA-N |
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| XLogP | 4.54 |
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| TPSA | 122.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.61 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 56602735) is ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\OCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is BXFMIILPWULKDH-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-4-38-27(36)15-17-35(25-8-6-7-16-31-25)29(37)21-11-14-24-23(18-21)33-26(34(24)3)19-32-22-12-9-20(10-13-22)28(30)39-5-2/h6-14,16,18,30,32H,4-5,15,17,19H2,1-3H3/b30-28-.
What are the key properties of ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 528.61 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 56602735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).