[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol

C21H31NO2 — CID 42511894

IUPAC[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
SMILESOCC1(CCOc2ccccc2)CCN(C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C21H31NO2/c23-18-21(13-16-24-20-9-5-2-6-10-20)11-14-22(15-12-21)17-19-7-3-1-4-8-19/h1-3,5-6,9-10,19,23H,4,7-8,11-18H2/t19-/m0/s1
InChIKeyIJRFBQHYRSGCEN-IBGZPJMESA-N
MW329.48 g/mol
LogP3.89
Rot. Bonds7

About [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol

[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol (PubChem CID 42511894) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
PubChem CID42511894
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
SMILESOCC1(CCOc2ccccc2)CCN(C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C21H31NO2/c23-18-21(13-16-24-20-9-5-2-6-10-20)11-14-22(15-12-21)17-19-7-3-1-4-8-19/h1-3,5-6,9-10,19,23H,4,7-8,11-18H2/t19-/m0/s1
InChIKeyIJRFBQHYRSGCEN-IBGZPJMESA-N
XLogP3.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol (CID 42511894) is [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol is OCC1(CCOc2ccccc2)CCN(C[C@H]2CC=CCC2)CC1.
What is the InChIKey of [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The InChIKey is IJRFBQHYRSGCEN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO2/c23-18-21(13-16-24-20-9-5-2-6-10-20)11-14-22(15-12-21)17-19-7-3-1-4-8-19/h1-3,5-6,9-10,19,23H,4,7-8,11-18H2/t19-/m0/s1.
What are the key properties of [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol has a molecular weight of 329.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 42511894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).