About ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (PubChem CID 68747424) has the molecular formula C33H40Cl4N4O6
and a molecular weight of 730.52 g/mol. Its IUPAC name is ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate |
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| PubChem CID | 68747424 |
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| Molecular Formula | C33H40Cl4N4O6 |
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| Molecular Weight | 730.52 g/mol |
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| Exact Mass | 728.17 |
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| IUPAC Name | ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate |
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| SMILES | CCOC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1)C(Cl)Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C33H40Cl4N4O6/c1-2-47-32(44)22-40(28(36)18-23-4-8-25(34)9-5-23)30(42)20-27-33(45)41(29(37)19-24-6-10-26(35)11-7-24)21-31(43)39(27)13-3-12-38-14-16-46-17-15-38/h4-11,27-29H,2-3,12-22H2,1H3 |
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| InChIKey | BKWSAFMYNPHQMD-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 99.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 730.52 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Analyze ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (CID 68747424) is ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is CCOC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1)C(Cl)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
The InChIKey is BKWSAFMYNPHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl4N4O6/c1-2-47-32(44)22-40(28(36)18-23-4-8-25(34)9-5-23)30(42)20-27-33(45)41(29(37)19-24-6-10-26(35)11-7-24)21-31(43)39(27)13-3-12-38-14-16-46-17-15-38/h4-11,27-29H,2-3,12-22H2,1H3.
What are the key properties of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate has a molecular weight of 730.52 g/mol, XLogP of 4.45, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68747424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).