3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate

C28H61Cl2N3O3 — CID 161092817

About 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate

3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate (PubChem CID 161092817) has the molecular formula C28H61Cl2N3O3 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate.

Molecular Properties

• Compound Name: 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate
• PubChem CID: 161092817
• Molecular Formula: C28H61Cl2N3O3
• Molecular Weight: 558.72 g/mol
• Exact Mass: 557.41
• IUPAC Name: 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate
• SMILES: C.CC(C)CNC1CC(Cl)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.O.O.O
• InChI: InChI=1S/C27H51Cl2N3.CH4.3H2O/c1-19(2)16-30-26-14-21(13-25(29)15-26)17-31-27(20(3)4)18-32-11-9-23(10-12-32)22-5-7-24(28)8-6-22;;;;/h19-27,30-31H,5-18H2,1-4H3;1H4;3*1H2/t21?,22?,24?,25?,26?,27-;;;;/m0..../s1
• InChIKey: XMJAWMJQCYFVFV-HOJGQFANSA-N
• XLogP: 4.29
• TPSA: 121.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate?

The IUPAC name of 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate (CID 161092817) is 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate.

What is the SMILES notation for 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate?

The canonical SMILES for 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate is C.CC(C)CNC1CC(Cl)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.O.O.O.

What is the InChIKey of 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate?

The InChIKey is XMJAWMJQCYFVFV-HOJGQFANSA-N. The full InChI is InChI=1S/C27H51Cl2N3.CH4.3H2O/c1-19(2)16-30-26-14-21(13-25(29)15-26)17-31-27(20(3)4)18-32-11-9-23(10-12-32)22-5-7-24(28)8-6-22;;;;/h19-27,30-31H,5-18H2,1-4H3;1H4;3*1H2/t21?,22?,24?,25?,26?,27-;;;;/m0..../s1.

What are the key properties of 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate?

3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate has a molecular weight of 558.72 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)cyclohexan-1-amine;methane;trihydrate is sourced from PubChem (CID 161092817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).