About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (PubChem CID 11498204) has the molecular formula C37H47N7O2
and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.
Molecular Properties
| Compound Name | 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea |
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| PubChem CID | 11498204 |
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| Molecular Formula | C37H47N7O2 |
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| Molecular Weight | 621.83 g/mol |
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| Exact Mass | 621.38 |
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| IUPAC Name | 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea |
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| SMILES | CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC6CN7CCC6CC7)cc5)CC4)cccc3[nH]2)cc1 |
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| InChI | InChI=1S/C37H47N7O2/c1-37(2,3)28-9-7-27(8-10-28)35-39-31-5-4-6-33(34(31)41-35)44-21-19-42(20-22-44)23-24-46-30-13-11-29(12-14-30)38-36(45)40-32-25-43-17-15-26(32)16-18-43/h4-14,26,32H,15-25H2,1-3H3,(H,39,41)(H2,38,40,45) |
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| InChIKey | HTQQTJLLOXSWEE-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 88.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.83 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (CID 11498204) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC6CN7CCC6CC7)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The InChIKey is HTQQTJLLOXSWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O2/c1-37(2,3)28-9-7-27(8-10-28)35-39-31-5-4-6-33(34(31)41-35)44-21-19-42(20-22-44)23-24-46-30-13-11-29(12-14-30)38-36(45)40-32-25-43-17-15-26(32)16-18-43/h4-14,26,32H,15-25H2,1-3H3,(H,39,41)(H2,38,40,45).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea has a molecular weight of 621.83 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is sourced from PubChem (CID 11498204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).