[5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate

C28H61ClN2O6 — CID 157154631

About [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate

[5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate (PubChem CID 157154631) has the molecular formula C28H61ClN2O6 and a molecular weight of 557.26 g/mol. Its IUPAC name is [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate.

Molecular Properties

• Compound Name: [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate
• PubChem CID: 157154631
• Molecular Formula: C28H61ClN2O6
• Molecular Weight: 557.26 g/mol
• Exact Mass: 556.42
• IUPAC Name: [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCCOC1CC=CC(CO)C1.O.O.O.O
• InChI: InChI=1S/C27H49ClN2O2.CH4.4H2O/c1-20(2)26(29-13-15-32-24-7-5-6-21(16-24)18-31)17-30-14-12-25(27(3,4)19-30)22-8-10-23(28)11-9-22;;;;;/h5-6,20-26,29,31H,7-19H2,1-4H3;1H4;4*1H2/t21?,22?,23?,24?,25?,26-;;;;;/m0...../s1
• InChIKey: YQGODGVJXLHQAX-RZEOFLEWSA-N
• XLogP: 2.43
• TPSA: 170.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.26
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate?

The IUPAC name of [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate (CID 157154631) is [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate.

What is the SMILES notation for [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate?

The canonical SMILES for [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCCOC1CC=CC(CO)C1.O.O.O.O.

What is the InChIKey of [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate?

The InChIKey is YQGODGVJXLHQAX-RZEOFLEWSA-N. The full InChI is InChI=1S/C27H49ClN2O2.CH4.4H2O/c1-20(2)26(29-13-15-32-24-7-5-6-21(16-24)18-31)17-30-14-12-25(27(3,4)19-30)22-8-10-23(28)11-9-22;;;;;/h5-6,20-26,29,31H,7-19H2,1-4H3;1H4;4*1H2/t21?,22?,23?,24?,25?,26-;;;;;/m0...../s1.

What are the key properties of [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate?

[5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate has a molecular weight of 557.26 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate is sourced from PubChem (CID 157154631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).