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

C26H47ClN2O — CID 58458089

IUPAC[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1
InChIInChI=1S/C26H47ClN2O/c1-19(2)25(28-15-20-6-5-7-21(14-20)17-30)16-29-13-12-24(26(3,4)18-29)22-8-10-23(27)11-9-22/h8,10,19-25,28,30H,5-7,9,11-18H2,1-4H3/t20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyPOOMJNBIMZLKNI-MPILJKFISA-N
MW439.13 g/mol
LogP5.32
Rot. Bonds8

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

[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 58458089) has the molecular formula C26H47ClN2O and a molecular weight of 439.13 g/mol. Its IUPAC name is [3-[[[(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[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
PubChem CID58458089
Molecular FormulaC26H47ClN2O
Molecular Weight439.13 g/mol
Exact Mass438.34
IUPAC Name[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1
InChIInChI=1S/C26H47ClN2O/c1-19(2)25(28-15-20-6-5-7-21(14-20)17-30)16-29-13-12-24(26(3,4)18-29)22-8-10-23(27)11-9-22/h8,10,19-25,28,30H,5-7,9,11-18H2,1-4H3/t20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyPOOMJNBIMZLKNI-MPILJKFISA-N
XLogP5.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.13
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[[(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 [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (CID 58458089) is [3-[[[(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 [3-[[[(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 [3-[[[(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)NCC1CCCC(CO)C1.
What is the InChIKey of [3-[[[(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 POOMJNBIMZLKNI-MPILJKFISA-N. The full InChI is InChI=1S/C26H47ClN2O/c1-19(2)25(28-15-20-6-5-7-21(14-20)17-30)16-29-13-12-24(26(3,4)18-29)22-8-10-23(27)11-9-22/h8,10,19-25,28,30H,5-7,9,11-18H2,1-4H3/t20?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?
[3-[[[(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 439.13 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(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 58458089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).