About N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide
N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide (PubChem CID 20670438) has the molecular formula C46H55N3O2
and a molecular weight of 681.97 g/mol. Its IUPAC name is N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide.
Molecular Properties
| Compound Name | N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide |
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| PubChem CID | 20670438 |
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| Molecular Formula | C46H55N3O2 |
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| Molecular Weight | 681.97 g/mol |
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| Exact Mass | 681.43 |
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| IUPAC Name | N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide |
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| SMILES | Cc1ccc(-c2ccc(CCCCCCC(=O)NC3CCCCC3NC(=O)CCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C46H55N3O2/c1-35-18-26-39(27-19-35)40-28-20-36(21-29-40)12-6-2-4-8-16-45(50)48-43-14-10-11-15-44(43)49-46(51)17-9-5-3-7-13-37-22-30-41(31-23-37)42-32-24-38(34-47)25-33-42/h18-33,43-44H,2-17H2,1H3,(H,48,50)(H,49,51) |
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| InChIKey | PGWYMWHIVBBJTE-UHFFFAOYSA-N |
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| XLogP | 10.43 |
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| TPSA | 81.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.97 |
| LogP ≤ 5 | 10.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide?
The IUPAC name of N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide (CID 20670438) is N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide.
What is the SMILES notation for N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide?
The canonical SMILES for N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide is Cc1ccc(-c2ccc(CCCCCCC(=O)NC3CCCCC3NC(=O)CCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide?
The InChIKey is PGWYMWHIVBBJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N3O2/c1-35-18-26-39(27-19-35)40-28-20-36(21-29-40)12-6-2-4-8-16-45(50)48-43-14-10-11-15-44(43)49-46(51)17-9-5-3-7-13-37-22-30-41(31-23-37)42-32-24-38(34-47)25-33-42/h18-33,43-44H,2-17H2,1H3,(H,48,50)(H,49,51).
What are the key properties of N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide?
N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide has a molecular weight of 681.97 g/mol, XLogP of 10.43, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]-7-[4-(4-methylphenyl)phenyl]heptanamide is sourced from PubChem (CID 20670438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).