N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate

C25H60ClN3O5 — CID 157312759

About N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate

N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate (PubChem CID 157312759) has the molecular formula C25H60ClN3O5 and a molecular weight of 518.22 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate
• PubChem CID: 157312759
• Molecular Formula: C25H60ClN3O5
• Molecular Weight: 518.22 g/mol
• Exact Mass: 517.42
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate
• SMILES: C.CCOCCCNCN[C@@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O
• InChI: InChI=1S/C24H48ClN3O.CH4.4H2O/c1-6-29-15-7-13-26-18-27-23(19(2)3)16-28-14-12-22(24(4,5)17-28)20-8-10-21(25)11-9-20;;;;;/h19-23,26-27H,6-18H2,1-5H3;1H4;4*1H2/t20?,21?,22?,23-;;;;;/m0...../s1
• InChIKey: OCQPDEWXBHREJH-WGHPYGNASA-N
• XLogP: 2.06
• TPSA: 162.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.22
LogP ≤ 5	2.06
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate (CID 157312759) is N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate is C.CCOCCCNCN[C@@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate?

The InChIKey is OCQPDEWXBHREJH-WGHPYGNASA-N. The full InChI is InChI=1S/C24H48ClN3O.CH4.4H2O/c1-6-29-15-7-13-26-18-27-23(19(2)3)16-28-14-12-22(24(4,5)17-28)20-8-10-21(25)11-9-20;;;;;/h19-23,26-27H,6-18H2,1-5H3;1H4;4*1H2/t20?,21?,22?,23-;;;;;/m0...../s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate?

N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate has a molecular weight of 518.22 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate is sourced from PubChem (CID 157312759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).