About 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide (PubChem CID 11555911) has the molecular formula C33H38N8O
and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide.
Molecular Properties
| Compound Name | 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide |
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| PubChem CID | 11555911 |
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| Molecular Formula | C33H38N8O |
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| Molecular Weight | 562.72 g/mol |
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| Exact Mass | 562.32 |
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| IUPAC Name | 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide |
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| SMILES | Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC(=O)Nc1ccncc1 |
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| InChI | InChI=1S/C33H38N8O/c1-23-35-27(21-41(23)22-30(42)36-26-12-14-34-15-13-26)20-39-16-18-40(19-17-39)29-7-5-6-28-31(29)38-32(37-28)24-8-10-25(11-9-24)33(2,3)4/h5-15,21H,16-20,22H2,1-4H3,(H,37,38)(H,34,36,42) |
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| InChIKey | NTVLGTCVPSADPY-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 94.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.72 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide (CID 11555911) is 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide is Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC(=O)Nc1ccncc1.
What is the InChIKey of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide?
The InChIKey is NTVLGTCVPSADPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O/c1-23-35-27(21-41(23)22-30(42)36-26-12-14-34-15-13-26)20-39-16-18-40(19-17-39)29-7-5-6-28-31(29)38-32(37-28)24-8-10-25(11-9-24)33(2,3)4/h5-15,21H,16-20,22H2,1-4H3,(H,37,38)(H,34,36,42).
What are the key properties of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide?
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide has a molecular weight of 562.72 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 11555911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).