About (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
(E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44534188) has the molecular formula C28H34Cl3N3O2
and a molecular weight of 550.96 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
|---|
| PubChem CID | 44534188 |
|---|
| Molecular Formula | C28H34Cl3N3O2 |
|---|
| Molecular Weight | 550.96 g/mol |
|---|
| Exact Mass | 549.17 |
|---|
| IUPAC Name | (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
|---|
| SMILES | CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 |
|---|
| InChI | InChI=1S/C28H34Cl3N3O2/c1-33(28(36)20-22-5-9-23(29)10-6-22)24-13-17-34(18-14-24)16-4-2-3-15-32-27(35)12-8-21-7-11-25(30)26(31)19-21/h5-12,19,24H,2-4,13-18,20H2,1H3,(H,32,35)/b12-8+ |
|---|
| InChIKey | ZFBUZWCYVQRPLZ-XYOKQWHBSA-N |
|---|
| XLogP | 6.11 |
|---|
| TPSA | 52.65 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.96 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide 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 (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44534188) is (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is ZFBUZWCYVQRPLZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H34Cl3N3O2/c1-33(28(36)20-22-5-9-23(29)10-6-22)24-13-17-34(18-14-24)16-4-2-3-15-32-27(35)12-8-21-7-11-25(30)26(31)19-21/h5-12,19,24H,2-4,13-18,20H2,1H3,(H,32,35)/b12-8+.
What are the key properties of (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 550.96 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-(4-chlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44534188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).