About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine (PubChem CID 58457316) has the molecular formula C30H53ClN2
and a molecular weight of 477.22 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine.
Molecular Properties
| Compound Name | (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine |
|---|
| PubChem CID | 58457316 |
|---|
| Molecular Formula | C30H53ClN2 |
|---|
| Molecular Weight | 477.22 g/mol |
|---|
| Exact Mass | 476.39 |
|---|
| IUPAC Name | (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine |
|---|
| SMILES | CC1CCC(C2CCCC(CN[C@@H](CN3CCC(C4C=CC(Cl)CC4)CC3)C(C)C)C2)CC1 |
|---|
| InChI | InChI=1S/C30H53ClN2/c1-22(2)30(21-33-17-15-27(16-18-33)25-11-13-29(31)14-12-25)32-20-24-5-4-6-28(19-24)26-9-7-23(3)8-10-26/h11,13,22-30,32H,4-10,12,14-21H2,1-3H3/t23?,24?,25?,26?,28?,29?,30-/m0/s1 |
|---|
| InChIKey | SWLBDSLDBBLMKH-VEGBJELDSA-N |
|---|
| XLogP | 7.52 |
|---|
| TPSA | 15.27 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 477.22 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine 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 (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine (CID 58457316) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine is CC1CCC(C2CCCC(CN[C@@H](CN3CCC(C4C=CC(Cl)CC4)CC3)C(C)C)C2)CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine?
The InChIKey is SWLBDSLDBBLMKH-VEGBJELDSA-N. The full InChI is InChI=1S/C30H53ClN2/c1-22(2)30(21-33-17-15-27(16-18-33)25-11-13-29(31)14-12-25)32-20-24-5-4-6-28(19-24)26-9-7-23(3)8-10-26/h11,13,22-30,32H,4-10,12,14-21H2,1-3H3/t23?,24?,25?,26?,28?,29?,30-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine has a molecular weight of 477.22 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine is sourced from PubChem (CID 58457316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).