About 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 68577330) has the molecular formula C32H41N7O
and a molecular weight of 539.73 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-(cyclopropylmethyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide |
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| PubChem CID | 68577330 |
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| Molecular Formula | C32H41N7O |
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| Molecular Weight | 539.73 g/mol |
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| Exact Mass | 539.34 |
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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-(cyclopropylmethyl)acetamide |
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| SMILES | Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC(=O)NCC1CC1 |
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| InChI | InChI=1S/C32H41N7O/c1-22-34-26(20-39(22)21-29(40)33-18-23-8-9-23)19-37-14-16-38(17-15-37)28-7-5-6-27-30(28)36-31(35-27)24-10-12-25(13-11-24)32(2,3)4/h5-7,10-13,20,23H,8-9,14-19,21H2,1-4H3,(H,33,40)(H,35,36) |
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| InChIKey | SESHHEOTEPVBDG-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 82.08 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.73 |
| LogP ≤ 5 | 4.88 |
| 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]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide (CID 68577330) is 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide.
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-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide is Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC(=O)NCC1CC1.
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-(cyclopropylmethyl)acetamide?
The InChIKey is SESHHEOTEPVBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O/c1-22-34-26(20-39(22)21-29(40)33-18-23-8-9-23)19-37-14-16-38(17-15-37)28-7-5-6-27-30(28)36-31(35-27)24-10-12-25(13-11-24)32(2,3)4/h5-7,10-13,20,23H,8-9,14-19,21H2,1-4H3,(H,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]-N-(cyclopropylmethyl)acetamide?
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 539.73 g/mol, XLogP of 4.88, 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]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 68577330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).