About 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide
4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide (PubChem CID 71527717) has the molecular formula C35H46N4O4
and a molecular weight of 586.78 g/mol. Its IUPAC name is 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide.
Molecular Properties
| Compound Name | 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide |
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| PubChem CID | 71527717 |
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| Molecular Formula | C35H46N4O4 |
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| Molecular Weight | 586.78 g/mol |
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| Exact Mass | 586.35 |
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| IUPAC Name | 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide |
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| SMILES | CN(C)C(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 |
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| InChI | InChI=1S/C35H46N4O4/c1-37(2)34(42)29-9-7-25(8-10-29)24-43-31-6-4-3-5-30(31)23-38-11-13-39(14-12-38)33(41)22-36-32(40)21-35-18-26-15-27(19-35)17-28(16-26)20-35/h3-10,26-28H,11-24H2,1-2H3,(H,36,40) |
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| InChIKey | RISAAPUSNDFXCS-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 82.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.78 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide (CID 71527717) is 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide?
The InChIKey is RISAAPUSNDFXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-37(2)34(42)29-9-7-25(8-10-29)24-43-31-6-4-3-5-30(31)23-38-11-13-39(14-12-38)33(41)22-36-32(40)21-35-18-26-15-27(19-35)17-28(16-26)20-35/h3-10,26-28H,11-24H2,1-2H3,(H,36,40).
What are the key properties of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide?
4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide has a molecular weight of 586.78 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71527717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).