About N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide
N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide (PubChem CID 69329491) has the molecular formula C43H65Cl2N5O
and a molecular weight of 738.93 g/mol. Its IUPAC name is N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide |
|---|
| PubChem CID | 69329491 |
|---|
| Molecular Formula | C43H65Cl2N5O |
|---|
| Molecular Weight | 738.93 g/mol |
|---|
| Exact Mass | 737.46 |
|---|
| IUPAC Name | N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide |
|---|
| SMILES | CCCCCCCCCCCCCCCCN1CCC(C(=O)N(CCCN2CCC(Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1 |
|---|
| InChI | InChI=1S/C43H65Cl2N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27-48-30-23-37(24-31-48)43(51)50(40-21-22-41(44)42(45)34-40)29-16-28-49-32-25-39(26-33-49)47-38-19-17-36(35-46)18-20-38/h17-22,34,37,39,47H,2-16,23-33H2,1H3 |
|---|
| InChIKey | CJZHLBQRMKLYSZ-UHFFFAOYSA-N |
|---|
| XLogP | 11.36 |
|---|
| TPSA | 62.61 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 23 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 738.93 |
| LogP ≤ 5 | 11.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide (CID 69329491) is N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide is CCCCCCCCCCCCCCCCN1CCC(C(=O)N(CCCN2CCC(Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide?
The InChIKey is CJZHLBQRMKLYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65Cl2N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27-48-30-23-37(24-31-48)43(51)50(40-21-22-41(44)42(45)34-40)29-16-28-49-32-25-39(26-33-49)47-38-19-17-36(35-46)18-20-38/h17-22,34,37,39,47H,2-16,23-33H2,1H3.
What are the key properties of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide?
N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide has a molecular weight of 738.93 g/mol, XLogP of 11.36, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-hexadecylpiperidine-4-carboxamide is sourced from PubChem (CID 69329491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).