[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate

C28H63ClN2O5 — CID 158631219

About [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate

[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate (PubChem CID 158631219) has the molecular formula C28H63ClN2O5 and a molecular weight of 543.27 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate.

Molecular Properties

• Compound Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate
• PubChem CID: 158631219
• Molecular Formula: C28H63ClN2O5
• Molecular Weight: 543.27 g/mol
• Exact Mass: 542.44
• IUPAC Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate
• SMILES: C.CC(C)C[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1.O.O.O.O
• InChI: InChI=1S/C27H51ClN2O.CH4.4H2O/c1-20(2)14-25(29-16-21-6-5-7-22(15-21)18-31)17-30-13-12-26(27(3,4)19-30)23-8-10-24(28)11-9-23;;;;;/h20-26,29,31H,5-19H2,1-4H3;1H4;4*1H2/t21?,22?,23?,24?,25-,26?;;;;;/m1...../s1
• InChIKey: GKEQLHLGHKSXRX-CWZPLRQNSA-N
• XLogP: 3.27
• TPSA: 161.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.27
LogP ≤ 5	3.27
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-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate (CID 158631219) is [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate.

What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate is C.CC(C)C[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1.O.O.O.O.

What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

The InChIKey is GKEQLHLGHKSXRX-CWZPLRQNSA-N. The full InChI is InChI=1S/C27H51ClN2O.CH4.4H2O/c1-20(2)14-25(29-16-21-6-5-7-22(15-21)18-31)17-30-13-12-26(27(3,4)19-30)23-8-10-24(28)11-9-23;;;;;/h20-26,29,31H,5-19H2,1-4H3;1H4;4*1H2/t21?,22?,23?,24?,25-,26?;;;;;/m1...../s1.

What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate has a molecular weight of 543.27 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate is sourced from PubChem (CID 158631219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).