About [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 59732269) has the molecular formula C32H41N5O
and a molecular weight of 511.71 g/mol. Its IUPAC name is [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone |
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| PubChem CID | 59732269 |
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| Molecular Formula | C32H41N5O |
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| Molecular Weight | 511.71 g/mol |
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| Exact Mass | 511.33 |
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| IUPAC Name | [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone |
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| SMILES | Cc1ccc(N(Cc2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)CC2)cc1 |
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| InChI | InChI=1S/C32H41N5O/c1-24-10-12-28(13-11-24)37(22-27-8-6-5-7-9-27)29-14-18-36(19-15-29)32(4)16-20-35(21-17-32)31(38)30-25(2)33-23-34-26(30)3/h5-13,23,29H,14-22H2,1-4H3 |
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| InChIKey | OUJJDUGLSYYPTF-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 52.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.71 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 59732269) is [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ccc(N(Cc2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)CC2)cc1.
What is the InChIKey of [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is OUJJDUGLSYYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O/c1-24-10-12-28(13-11-24)37(22-27-8-6-5-7-9-27)29-14-18-36(19-15-29)32(4)16-20-35(21-17-32)31(38)30-25(2)33-23-34-26(30)3/h5-13,23,29H,14-22H2,1-4H3.
What are the key properties of [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 511.71 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 59732269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).