About dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate
dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate (PubChem CID 143526991) has the molecular formula C24H46N4O6
and a molecular weight of 486.65 g/mol. Its IUPAC name is dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate.
Molecular Properties
| Compound Name | dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate |
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| PubChem CID | 143526991 |
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| Molecular Formula | C24H46N4O6 |
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| Molecular Weight | 486.65 g/mol |
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| Exact Mass | 486.34 |
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| IUPAC Name | dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate |
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| SMILES | COC(=O)CC(C)CNCCN1CCN(CCNCC(CC(C)(C)C(=O)OC)C(=O)OC)CC1 |
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| InChI | InChI=1S/C24H46N4O6/c1-19(15-21(29)32-4)17-25-7-9-27-11-13-28(14-12-27)10-8-26-18-20(22(30)33-5)16-24(2,3)23(31)34-6/h19-20,25-26H,7-18H2,1-6H3 |
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| InChIKey | CCYLWZRYCITFRM-UHFFFAOYSA-N |
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| XLogP | 0.36 |
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| TPSA | 109.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.65 |
| LogP ≤ 5 | 0.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate?
The IUPAC name of dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate (CID 143526991) is dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate.
What is the SMILES notation for dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate?
The canonical SMILES for dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate is COC(=O)CC(C)CNCCN1CCN(CCNCC(CC(C)(C)C(=O)OC)C(=O)OC)CC1.
What is the InChIKey of dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate?
The InChIKey is CCYLWZRYCITFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O6/c1-19(15-21(29)32-4)17-25-7-9-27-11-13-28(14-12-27)10-8-26-18-20(22(30)33-5)16-24(2,3)23(31)34-6/h19-20,25-26H,7-18H2,1-6H3.
What are the key properties of dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate?
dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate has a molecular weight of 486.65 g/mol, XLogP of 0.36, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate is sourced from PubChem (CID 143526991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).