About [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624914) has the molecular formula C36H44N4O4
and a molecular weight of 596.77 g/mol. Its IUPAC name is [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 20624914 |
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| Molecular Formula | C36H44N4O4 |
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| Molecular Weight | 596.77 g/mol |
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| Exact Mass | 596.34 |
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| IUPAC Name | [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CN(CCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C36H44N4O4/c1-38(23-13-25-40-34(41)31-17-7-8-18-32(31)35(40)42)22-11-2-3-12-24-39-26-20-29(21-27-39)44-36(43)37-33-19-10-9-16-30(33)28-14-5-4-6-15-28/h4-10,14-19,29H,2-3,11-13,20-27H2,1H3,(H,37,43) |
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| InChIKey | APULFKLBAZXXFU-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 82.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.77 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624914) is [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is APULFKLBAZXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-38(23-13-25-40-34(41)31-17-7-8-18-32(31)35(40)42)22-11-2-3-12-24-39-26-20-29(21-27-39)44-36(43)37-33-19-10-9-16-30(33)28-14-5-4-6-15-28/h4-10,14-19,29H,2-3,11-13,20-27H2,1H3,(H,37,43).
What are the key properties of [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 596.77 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]hexyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).