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

C24H56ClN3O5 — CID 161271063

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

4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate (PubChem CID 161271063) has the molecular formula C24H56ClN3O5 and a molecular weight of 502.18 g/mol. Its IUPAC name is 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate.

Molecular Properties

• Compound Name: 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate
• PubChem CID: 161271063
• Molecular Formula: C24H56ClN3O5
• Molecular Weight: 502.18 g/mol
• Exact Mass: 501.39
• IUPAC Name: 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCNCCCCO.O.O.O.O
• InChI: InChI=1S/C23H44ClN3O.CH4.4H2O/c1-18(2)22(26-17-25-12-5-6-14-28)15-27-13-11-21(23(3,4)16-27)19-7-9-20(24)10-8-19;;;;;/h9,18-19,21-22,25-26,28H,5-8,10-17H2,1-4H3;1H4;4*1H2/t19?,21?,22-;;;;;/m0...../s1
• InChIKey: RDGLZWYIHGYAJI-BOYDFTSGSA-N
• XLogP: 1.53
• TPSA: 173.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.18
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate (CID 161271063) is 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate.

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

The canonical SMILES for 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCNCCCCO.O.O.O.O.

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

The InChIKey is RDGLZWYIHGYAJI-BOYDFTSGSA-N. The full InChI is InChI=1S/C23H44ClN3O.CH4.4H2O/c1-18(2)22(26-17-25-12-5-6-14-28)15-27-13-11-21(23(3,4)16-27)19-7-9-20(24)10-8-19;;;;;/h9,18-19,21-22,25-26,28H,5-8,10-17H2,1-4H3;1H4;4*1H2/t19?,21?,22-;;;;;/m0...../s1.

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

4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate has a molecular weight of 502.18 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate is sourced from PubChem (CID 161271063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).