About [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate (PubChem CID 10142144) has the molecular formula C26H41N3O5S
and a molecular weight of 507.70 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate.
Molecular Properties
| Compound Name | [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate |
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| PubChem CID | 10142144 |
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| Molecular Formula | C26H41N3O5S |
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| Molecular Weight | 507.70 g/mol |
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| Exact Mass | 507.28 |
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| IUPAC Name | [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate |
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| SMILES | Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CCCC(=O)NCC1(SN=O)CCCCC1 |
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| InChI | InChI=1S/C26H41N3O5S/c1-19(2)21-17-22(20(3)16-23(21)33-15-14-29(4)5)34-25(31)11-9-10-24(30)27-18-26(35-28-32)12-7-6-8-13-26/h16-17,19H,6-15,18H2,1-5H3,(H,27,30) |
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| InChIKey | MMILZNIPJXQFAE-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 97.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.70 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate (CID 10142144) is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate is Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CCCC(=O)NCC1(SN=O)CCCCC1.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate?
The InChIKey is MMILZNIPJXQFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5S/c1-19(2)21-17-22(20(3)16-23(21)33-15-14-29(4)5)34-25(31)11-9-10-24(30)27-18-26(35-28-32)12-7-6-8-13-26/h16-17,19H,6-15,18H2,1-5H3,(H,27,30).
What are the key properties of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate?
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate has a molecular weight of 507.70 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 10142144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).