About 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide
2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide (PubChem CID 146657796) has the molecular formula C33H31ClN8O3
and a molecular weight of 623.12 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide.
Molecular Properties
| Compound Name | 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide |
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| PubChem CID | 146657796 |
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| Molecular Formula | C33H31ClN8O3 |
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| Molecular Weight | 623.12 g/mol |
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| Exact Mass | 622.22 |
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| IUPAC Name | 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide |
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| SMILES | N#CCCn1nnnc1C(COc1ccccc1Cl)N(CCc1cccnc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 |
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| InChI | InChI=1S/C33H31ClN8O3/c34-29-11-4-5-12-31(29)44-24-30(33-38-39-40-42(33)20-7-18-35)41(21-17-25-8-6-19-36-22-25)23-32(43)37-26-13-15-28(16-14-26)45-27-9-2-1-3-10-27/h1-6,8-16,19,22,30H,7,17,20-21,23-24H2,(H,37,43) |
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| InChIKey | YLPYXXFDFGFHIO-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 131.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.12 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide (CID 146657796) is 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide is N#CCCn1nnnc1C(COc1ccccc1Cl)N(CCc1cccnc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is YLPYXXFDFGFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN8O3/c34-29-11-4-5-12-31(29)44-24-30(33-38-39-40-42(33)20-7-18-35)41(21-17-25-8-6-19-36-22-25)23-32(43)37-26-13-15-28(16-14-26)45-27-9-2-1-3-10-27/h1-6,8-16,19,22,30H,7,17,20-21,23-24H2,(H,37,43).
What are the key properties of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide?
2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 623.12 g/mol, XLogP of 5.73, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-(2-pyridin-3-ylethyl)amino]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 146657796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).