(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate

C24H53ClN2O5 — CID 159788408

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 159788408) has the molecular formula C24H53ClN2O5 and a molecular weight of 485.15 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate
• PubChem CID: 159788408
• Molecular Formula: C24H53ClN2O5
• Molecular Weight: 485.15 g/mol
• Exact Mass: 484.36
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate
• SMILES: C.COCCOCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
• InChI: InChI=1S/C23H43ClN2O2.CH4.3H2O/c1-18(2)22(25-11-13-28-15-14-27-5)16-26-12-10-21(23(3,4)17-26)19-6-8-20(24)9-7-19;;;;/h8,18-19,21-22,25H,6-7,9-17H2,1-5H3;1H4;3*1H2/t19?,21?,22-;;;;/m0..../s1
• InChIKey: PSPVDUWSPYETPH-RZMSENLKSA-N
• XLogP: 2.70
• TPSA: 128.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.15
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate (CID 159788408) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate is C.COCCOCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate?

The InChIKey is PSPVDUWSPYETPH-RZMSENLKSA-N. The full InChI is InChI=1S/C23H43ClN2O2.CH4.3H2O/c1-18(2)22(25-11-13-28-15-14-27-5)16-26-12-10-21(23(3,4)17-26)19-6-8-20(24)9-7-19;;;;/h8,18-19,21-22,25H,6-7,9-17H2,1-5H3;1H4;3*1H2/t19?,21?,22-;;;;/m0..../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 485.15 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 159788408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).