About [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate
[2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate (PubChem CID 90920080) has the molecular formula C39H44N4O3
and a molecular weight of 616.81 g/mol. Its IUPAC name is [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate.
Molecular Properties
| Compound Name | [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate |
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| PubChem CID | 90920080 |
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| Molecular Formula | C39H44N4O3 |
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| Molecular Weight | 616.81 g/mol |
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| Exact Mass | 616.34 |
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| IUPAC Name | [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate |
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| SMILES | CN1CCC(C(Nc2ccccc2)(C(=O)OC(=O)C(Nc2ccccc2)(c2ccccc2)C2CCN(C)C2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C39H44N4O3/c1-42-26-23-32(24-27-42)38(30-15-7-3-8-16-30,40-34-19-11-5-12-20-34)36(44)46-37(45)39(31-17-9-4-10-18-31,33-25-28-43(2)29-33)41-35-21-13-6-14-22-35/h3-22,32-33,40-41H,23-29H2,1-2H3 |
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| InChIKey | JRNKURSYXJDFLG-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 73.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 616.81 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate?
The IUPAC name of [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate (CID 90920080) is [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate.
What is the SMILES notation for [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate?
The canonical SMILES for [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate is CN1CCC(C(Nc2ccccc2)(C(=O)OC(=O)C(Nc2ccccc2)(c2ccccc2)C2CCN(C)C2)c2ccccc2)CC1.
What is the InChIKey of [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate?
The InChIKey is JRNKURSYXJDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O3/c1-42-26-23-32(24-27-42)38(30-15-7-3-8-16-30,40-34-19-11-5-12-20-34)36(44)46-37(45)39(31-17-9-4-10-18-31,33-25-28-43(2)29-33)41-35-21-13-6-14-22-35/h3-22,32-33,40-41H,23-29H2,1-2H3.
What are the key properties of [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate?
[2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate has a molecular weight of 616.81 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate is sourced from PubChem (CID 90920080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).