About 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide (PubChem CID 69395454) has the molecular formula C32H43N7O
and a molecular weight of 541.74 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]-3-methylpentanamide.
Molecular Properties
| Compound Name | 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide |
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| PubChem CID | 69395454 |
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| Molecular Formula | C32H43N7O |
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| Molecular Weight | 541.74 g/mol |
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| Exact Mass | 541.35 |
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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]-3-methylpentanamide |
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| SMILES | CCC(C)C(C(N)=O)n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C |
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| InChI | InChI=1S/C32H43N7O/c1-7-21(2)29(30(33)40)39-20-25(34-22(39)3)19-37-15-17-38(18-16-37)27-10-8-9-26-28(27)36-31(35-26)23-11-13-24(14-12-23)32(4,5)6/h8-14,20-21,29H,7,15-19H2,1-6H3,(H2,33,40)(H,35,36) |
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| InChIKey | HYSVQNBKOWTPHK-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 96.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.74 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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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]-3-methylpentanamide?
The IUPAC name of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide (CID 69395454) is 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide.
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]-3-methylpentanamide?
The canonical SMILES for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide is CCC(C)C(C(N)=O)n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C.
What is the InChIKey of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide?
The InChIKey is HYSVQNBKOWTPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O/c1-7-21(2)29(30(33)40)39-20-25(34-22(39)3)19-37-15-17-38(18-16-37)27-10-8-9-26-28(27)36-31(35-26)23-11-13-24(14-12-23)32(4,5)6/h8-14,20-21,29H,7,15-19H2,1-6H3,(H2,33,40)(H,35,36).
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]-3-methylpentanamide?
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide has a molecular weight of 541.74 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-methylpentanamide is sourced from PubChem (CID 69395454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).