About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide (PubChem CID 44565599) has the molecular formula C25H25Cl2N5O3
and a molecular weight of 514.41 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide.
Molecular Properties
| Compound Name | 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide |
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| PubChem CID | 44565599 |
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| Molecular Formula | C25H25Cl2N5O3 |
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| Molecular Weight | 514.41 g/mol |
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| Exact Mass | 513.13 |
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| IUPAC Name | 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(OC(C)C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C |
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| InChI | InChI=1S/C25H25Cl2N5O3/c1-14(2)35-20-12-18(27)11-19(25(34)30-21-10-9-17(26)13-29-21)22(20)31-24(33)16-7-5-15(6-8-16)23(28)32(3)4/h5-14,28H,1-4H3,(H,31,33)(H,29,30,34)/b28-23- |
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| InChIKey | BCYFDAXBALEALQ-NFFVHWSESA-N |
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| XLogP | 5.57 |
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| TPSA | 107.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.41 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide (CID 44565599) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC(C)C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide?
The InChIKey is BCYFDAXBALEALQ-NFFVHWSESA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-14(2)35-20-12-18(27)11-19(25(34)30-21-10-9-17(26)13-29-21)22(20)31-24(33)16-7-5-15(6-8-16)23(28)32(3)4/h5-14,28H,1-4H3,(H,31,33)(H,29,30,34)/b28-23-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide has a molecular weight of 514.41 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 44565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).