About 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone
1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 59699116) has the molecular formula C37H45ClN4O3
and a molecular weight of 629.25 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone |
|---|
| PubChem CID | 59699116 |
|---|
| Molecular Formula | C37H45ClN4O3 |
|---|
| Molecular Weight | 629.25 g/mol |
|---|
| Exact Mass | 628.32 |
|---|
| IUPAC Name | 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone |
|---|
| SMILES | CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2C2CCN(C(C)=O)CC2)cc1 |
|---|
| InChI | InChI=1S/C37H45ClN4O3/c1-4-40(5-2)22-6-25-44-35-17-13-33(14-18-35)42-27-36(39-37(42)31-19-23-41(24-20-31)28(3)43)30-9-15-34(16-10-30)45-26-21-29-7-11-32(38)12-8-29/h7-18,27,31H,4-6,19-26H2,1-3H3 |
|---|
| InChIKey | QZPVHEDZIIZXSP-UHFFFAOYSA-N |
|---|
| XLogP | 7.65 |
|---|
| TPSA | 59.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 629.25 |
| LogP ≤ 5 | 7.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone 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 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone (CID 59699116) is 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2C2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is QZPVHEDZIIZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN4O3/c1-4-40(5-2)22-6-25-44-35-17-13-33(14-18-35)42-27-36(39-37(42)31-19-23-41(24-20-31)28(3)43)30-9-15-34(16-10-30)45-26-21-29-7-11-32(38)12-8-29/h7-18,27,31H,4-6,19-26H2,1-3H3.
What are the key properties of 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 629.25 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-[4-[3-(diethylamino)propoxy]phenyl]imidazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59699116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).