(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate

C35H73ClN2O4 — CID 161374247

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate (PubChem CID 161374247) has the molecular formula C35H73ClN2O4 and a molecular weight of 621.43 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate
• PubChem CID: 161374247
• Molecular Formula: C35H73ClN2O4
• Molecular Weight: 621.43 g/mol
• Exact Mass: 620.53
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCCCCC1CCC(C2=CCCCC2)CC1.O.O.O.O
• InChI: InChI=1S/C34H61ClN2.CH4.4H2O/c1-26(2)33(24-37-23-21-32(34(3,4)25-37)30-17-19-31(35)20-18-30)36-22-9-8-10-27-13-15-29(16-14-27)28-11-6-5-7-12-28;;;;;/h11,26-27,29-33,36H,5-10,12-25H2,1-4H3;1H4;4*1H2/t27?,29?,30?,31?,32?,33-;;;;;/m0...../s1
• InChIKey: UFOSVTLASPWZJV-ROWKOQQWSA-N
• XLogP: 6.56
• TPSA: 141.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.43
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate (CID 161374247) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCCCCC1CCC(C2=CCCCC2)CC1.O.O.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate?

The InChIKey is UFOSVTLASPWZJV-ROWKOQQWSA-N. The full InChI is InChI=1S/C34H61ClN2.CH4.4H2O/c1-26(2)33(24-37-23-21-32(34(3,4)25-37)30-17-19-31(35)20-18-30)36-22-9-8-10-27-13-15-29(16-14-27)28-11-6-5-7-12-28;;;;;/h11,26-27,29-33,36H,5-10,12-25H2,1-4H3;1H4;4*1H2/t27?,29?,30?,31?,32?,33-;;;;;/m0...../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate?

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate has a molecular weight of 621.43 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[4-[4-(cyclohexen-1-yl)cyclohexyl]butyl]-3-methylbutan-2-amine;methane;tetrahydrate is sourced from PubChem (CID 161374247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).