About [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624814) has the molecular formula C40H52N4O4
and a molecular weight of 652.88 g/mol. Its IUPAC name is [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 20624814 |
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| Molecular Formula | C40H52N4O4 |
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| Molecular Weight | 652.88 g/mol |
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| Exact Mass | 652.40 |
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| IUPAC Name | [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CN(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C40H52N4O4/c1-42(27-17-29-44-38(45)35-21-11-12-22-36(35)39(44)46)26-15-6-4-2-3-5-7-16-28-43-30-24-33(25-31-43)48-40(47)41-37-23-14-13-20-34(37)32-18-9-8-10-19-32/h8-14,18-23,33H,2-7,15-17,24-31H2,1H3,(H,41,47) |
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| InChIKey | BHNLIVGLQRKBFE-UHFFFAOYSA-N |
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| XLogP | 8.11 |
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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 | 18 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.88 |
| LogP ≤ 5 | 8.11 |
| 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-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624814) is [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is BHNLIVGLQRKBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-42(27-17-29-44-38(45)35-21-11-12-22-36(35)39(44)46)26-15-6-4-2-3-5-7-16-28-43-30-24-33(25-31-43)48-40(47)41-37-23-14-13-20-34(37)32-18-9-8-10-19-32/h8-14,18-23,33H,2-7,15-17,24-31H2,1H3,(H,41,47).
What are the key properties of [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 652.88 g/mol, XLogP of 8.11, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).