About [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624930) has the molecular formula C38H48N4O4
and a molecular weight of 624.83 g/mol. Its IUPAC name is [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 20624930 |
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| Molecular Formula | C38H48N4O4 |
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| Molecular Weight | 624.83 g/mol |
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| Exact Mass | 624.37 |
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| IUPAC Name | [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CN(CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C38H48N4O4/c1-40(25-15-27-42-36(43)33-19-9-10-20-34(33)37(42)44)24-13-4-2-3-5-14-26-41-28-22-31(23-29-41)46-38(45)39-35-21-12-11-18-32(35)30-16-7-6-8-17-30/h6-12,16-21,31H,2-5,13-15,22-29H2,1H3,(H,39,45) |
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| InChIKey | MIJOCHLXBSVVMN-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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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 | 16 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.83 |
| LogP ≤ 5 | 7.33 |
| 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-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624930) is [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is MIJOCHLXBSVVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O4/c1-40(25-15-27-42-36(43)33-19-9-10-20-34(33)37(42)44)24-13-4-2-3-5-14-26-41-28-22-31(23-29-41)46-38(45)39-35-21-12-11-18-32(35)30-16-7-6-8-17-30/h6-12,16-21,31H,2-5,13-15,22-29H2,1H3,(H,39,45).
What are the key properties of [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 624.83 g/mol, XLogP of 7.33, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).