About 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride
1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride (PubChem CID 68977142) has the molecular formula C32H56ClN3O2
and a molecular weight of 550.27 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride.
Molecular Properties
| Compound Name | 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride |
|---|
| PubChem CID | 68977142 |
|---|
| Molecular Formula | C32H56ClN3O2 |
|---|
| Molecular Weight | 550.27 g/mol |
|---|
| Exact Mass | 549.41 |
|---|
| IUPAC Name | 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride |
|---|
| SMILES | CCCCN1CCN(c2ccc(N3CCC(OCCOC)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl |
|---|
| InChI | InChI=1S/C32H55N3O2.ClH/c1-6-7-16-33-19-21-35(22-20-33)31-13-12-28(34-17-14-29(15-18-34)37-24-23-36-5)25-30(31)26-8-10-27(11-9-26)32(2,3)4;/h12-13,25-27,29H,6-11,14-24H2,1-5H3;1H |
|---|
| InChIKey | BCGLVYQWQCKIPP-UHFFFAOYSA-N |
|---|
| XLogP | 6.98 |
|---|
| TPSA | 28.18 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.27 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride 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-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride (CID 68977142) is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride is CCCCN1CCN(c2ccc(N3CCC(OCCOC)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride?
The InChIKey is BCGLVYQWQCKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O2.ClH/c1-6-7-16-33-19-21-35(22-20-33)31-13-12-28(34-17-14-29(15-18-34)37-24-23-36-5)25-30(31)26-8-10-27(11-9-26)32(2,3)4;/h12-13,25-27,29H,6-11,14-24H2,1-5H3;1H.
What are the key properties of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride has a molecular weight of 550.27 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride is sourced from PubChem (CID 68977142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).