About (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457436) has the molecular formula C26H47ClN2O2
and a molecular weight of 455.13 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.
Molecular Properties
| Compound Name | (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine |
|---|
| PubChem CID | 58457436 |
|---|
| Molecular Formula | C26H47ClN2O2 |
|---|
| Molecular Weight | 455.13 g/mol |
|---|
| Exact Mass | 454.33 |
|---|
| IUPAC Name | (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine |
|---|
| SMILES | COCC1C=C(OC)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1 |
|---|
| InChI | InChI=1S/C26H47ClN2O2/c1-19(2)26(28-16-20-13-21(18-30-3)15-25(14-20)31-4)17-29-11-9-23(10-12-29)22-5-7-24(27)8-6-22/h15,19-24,26,28H,5-14,16-18H2,1-4H3/t20?,21?,22?,24?,26-/m0/s1 |
|---|
| InChIKey | TUARDLOCAITISY-CWHSEUAJSA-N |
|---|
| XLogP | 5.31 |
|---|
| TPSA | 33.73 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 455.13 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-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-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58457436) is (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is COCC1C=C(OC)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is TUARDLOCAITISY-CWHSEUAJSA-N. The full InChI is InChI=1S/C26H47ClN2O2/c1-19(2)26(28-16-20-13-21(18-30-3)15-25(14-20)31-4)17-29-11-9-23(10-12-29)22-5-7-24(27)8-6-22/h15,19-24,26,28H,5-14,16-18H2,1-4H3/t20?,21?,22?,24?,26-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 455.13 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).