[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

C26H46Cl2N2O — CID 58457402

About [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 58457402) has the molecular formula C26H46Cl2N2O and a molecular weight of 473.57 g/mol. Its IUPAC name is [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
• PubChem CID: 58457402
• Molecular Formula: C26H46Cl2N2O
• Molecular Weight: 473.57 g/mol
• Exact Mass: 472.30
• IUPAC Name: [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1CCC(Cl)C(CO)C1
• InChI: InChI=1S/C26H46Cl2N2O/c1-18(2)25(29-14-19-5-10-24(28)21(13-19)16-31)15-30-12-11-23(26(3,4)17-30)20-6-8-22(27)9-7-20/h6,8,18-25,29,31H,5,7,9-17H2,1-4H3/t19?,20?,21?,22?,23?,24?,25-/m0/s1
• InChIKey: DBOIABGKVATWFY-JIDABFMYSA-N
• XLogP: 5.54
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The IUPAC name of [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (CID 58457402) is [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

What is the SMILES notation for [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The canonical SMILES for [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1CCC(Cl)C(CO)C1.

What is the InChIKey of [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The InChIKey is DBOIABGKVATWFY-JIDABFMYSA-N. The full InChI is InChI=1S/C26H46Cl2N2O/c1-18(2)25(29-14-19-5-10-24(28)21(13-19)16-31)15-30-12-11-23(26(3,4)17-30)20-6-8-22(27)9-7-20/h6,8,18-25,29,31H,5,7,9-17H2,1-4H3/t19?,20?,21?,22?,23?,24?,25-/m0/s1.

What are the key properties of [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 473.57 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 58457402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).