About tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate (PubChem CID 67228086) has the molecular formula C40H45ClN4O5
and a molecular weight of 697.28 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate |
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| PubChem CID | 67228086 |
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| Molecular Formula | C40H45ClN4O5 |
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| Molecular Weight | 697.28 g/mol |
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| Exact Mass | 696.31 |
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| IUPAC Name | tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate |
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| SMILES | COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1 |
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| InChI | InChI=1S/C40H45ClN4O5/c1-40(2,3)50-39(47)45-24-22-44(23-25-45)32-9-7-10-34(26-32)49-37-27-33(16-17-36(37)38(46)48-4)43-20-18-42(19-21-43)28-30-8-5-6-11-35(30)29-12-14-31(41)15-13-29/h5-17,26-27H,18-25,28H2,1-4H3 |
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| InChIKey | QCTCDDWAPYBQQF-UHFFFAOYSA-N |
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| XLogP | 7.97 |
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| TPSA | 74.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 697.28 |
| LogP ≤ 5 | 7.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate (CID 67228086) is tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is QCTCDDWAPYBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O5/c1-40(2,3)50-39(47)45-24-22-44(23-25-45)32-9-7-10-34(26-32)49-37-27-33(16-17-36(37)38(46)48-4)43-20-18-42(19-21-43)28-30-8-5-6-11-35(30)29-12-14-31(41)15-13-29/h5-17,26-27H,18-25,28H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 697.28 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67228086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).