2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate

C31H70ClN3O6 — CID 161253319

About 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate

2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate (PubChem CID 161253319) has the molecular formula C31H70ClN3O6 and a molecular weight of 616.37 g/mol. Its IUPAC name is 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate.

Molecular Properties

• Compound Name: 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate
• PubChem CID: 161253319
• Molecular Formula: C31H70ClN3O6
• Molecular Weight: 616.37 g/mol
• Exact Mass: 615.50
• IUPAC Name: 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate
• SMILES: C.CCC(CO)NCC1CCCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O.O.O
• InChI: InChI=1S/C30H56ClN3O.CH4.5H2O/c1-6-27(20-35)32-17-23-8-7-9-24(16-23)18-33-29(22(2)3)19-34-15-14-28(30(4,5)21-34)25-10-12-26(31)13-11-25;;;;;;/h10,12,22-29,32-33,35H,6-9,11,13-21H2,1-5H3;1H4;5*1H2/t23?,24?,25?,26?,27?,28?,29-;;;;;;/m0....../s1
• InChIKey: QCCXUOVBYSHTPM-AEDUYWIZSA-N
• XLogP: 2.20
• TPSA: 205.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.37
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate?

The IUPAC name of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate (CID 161253319) is 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate.

What is the SMILES notation for 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate?

The canonical SMILES for 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate is C.CCC(CO)NCC1CCCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O.O.O.

What is the InChIKey of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate?

The InChIKey is QCCXUOVBYSHTPM-AEDUYWIZSA-N. The full InChI is InChI=1S/C30H56ClN3O.CH4.5H2O/c1-6-27(20-35)32-17-23-8-7-9-24(16-23)18-33-29(22(2)3)19-34-15-14-28(30(4,5)21-34)25-10-12-26(31)13-11-25;;;;;;/h10,12,22-29,32-33,35H,6-9,11,13-21H2,1-5H3;1H4;5*1H2/t23?,24?,25?,26?,27?,28?,29-;;;;;;/m0....../s1.

What are the key properties of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate?

2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate has a molecular weight of 616.37 g/mol, XLogP of 2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol;methane;pentahydrate is sourced from PubChem (CID 161253319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).