(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate

C₃₀H₆₂Cl₂N₂O₅ — CID 159947739

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate (PubChem CID 159947739) has the molecular formula C₃₀H₆₂Cl₂N₂O₅ and a molecular weight of 601.74 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate
• PubChem CID: 159947739
• Molecular Formula: C₃₀H₆₂Cl₂N₂O₅
• Molecular Weight: 601.74 g/mol
• Exact Mass: 600.40
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate
• SMILES: CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1=CCC(Cl)C(COC(C)(C)C)C1.O.O.O.O
• InChI: InChI=1S/C30H54Cl2N2O.4H2O/c1-21(2)28(33-17-22-8-13-27(32)24(16-22)19-35-29(3,4)5)18-34-15-14-26(30(6,7)20-34)23-9-11-25(31)12-10-23;;;;/h8,21,23-28,33H,9-20H2,1-7H3;4*1H2/t23?,24?,25?,26?,27?,28-;;;;/m0..../s1
• InChIKey: KRRJWZUXHYBOJK-BWCBREMDSA-N
• XLogP: 4.21
• TPSA: 150.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate (CID 159947739) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate is CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1=CCC(Cl)C(COC(C)(C)C)C1.O.O.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate?

The InChIKey is KRRJWZUXHYBOJK-BWCBREMDSA-N. The full InChI is InChI=1S/C30H54Cl2N2O.4H2O/c1-21(2)28(33-17-22-8-13-27(32)24(16-22)19-35-29(3,4)5)18-34-15-14-26(30(6,7)20-34)23-9-11-25(31)12-10-23;;;;/h8,21,23-28,33H,9-20H2,1-7H3;4*1H2/t23?,24?,25?,26?,27?,28-;;;;/m0..../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate?

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate has a molecular weight of 601.74 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;tetrahydrate is sourced from PubChem (CID 159947739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159947739 — identifiers, structure, computed properties (public domain)

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