About N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide
N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide (PubChem CID 11214849) has the molecular formula C35H48N4O
and a molecular weight of 540.80 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide.
Molecular Properties
| Compound Name | N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide |
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| PubChem CID | 11214849 |
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| Molecular Formula | C35H48N4O |
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| Molecular Weight | 540.80 g/mol |
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| Exact Mass | 540.38 |
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| IUPAC Name | N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide |
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| SMILES | CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1 |
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| InChI | InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3 |
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| InChIKey | WRFRQUOWNCJODU-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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| TPSA | 39.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.80 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?
The IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide (CID 11214849) is N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide.
What is the SMILES notation for N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?
The canonical SMILES for N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?
The InChIKey is WRFRQUOWNCJODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3.
What are the key properties of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?
N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide has a molecular weight of 540.80 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 11214849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).