About N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (PubChem CID 11706847) has the molecular formula C36H49N3O3
and a molecular weight of 571.81 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide |
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| PubChem CID | 11706847 |
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| Molecular Formula | C36H49N3O3 |
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| Molecular Weight | 571.81 g/mol |
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| Exact Mass | 571.38 |
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| IUPAC Name | N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide |
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| SMILES | CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(CCC(C)C)CC2)nc1 |
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| InChI | InChI=1S/C36H49N3O3/c1-6-7-8-9-28-12-16-33(37-25-28)36(40)39(32-19-22-38(23-20-32)21-18-27(2)3)26-29-10-13-30(14-11-29)31-15-17-34(41-4)35(24-31)42-5/h10-17,24-25,27,32H,6-9,18-23,26H2,1-5H3 |
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| InChIKey | VHXUPVNHMCAIQZ-UHFFFAOYSA-N |
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| XLogP | 7.65 |
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| TPSA | 54.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.81 |
| LogP ≤ 5 | 7.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (CID 11706847) is N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(CCC(C)C)CC2)nc1.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The InChIKey is VHXUPVNHMCAIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O3/c1-6-7-8-9-28-12-16-33(37-25-28)36(40)39(32-19-22-38(23-20-32)21-18-27(2)3)26-29-10-13-30(14-11-29)31-15-17-34(41-4)35(24-31)42-5/h10-17,24-25,27,32H,6-9,18-23,26H2,1-5H3.
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide has a molecular weight of 571.81 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is sourced from PubChem (CID 11706847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).