2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol

C21H35NO — CID 22897408

IUPAC2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCN1CC[C@](C)(c2ccc(CC)c(O)c2)[C@@H](C)C1
InChIInChI=1S/C21H35NO/c1-5-7-8-9-13-22-14-12-21(4,17(3)16-22)19-11-10-18(6-2)20(23)15-19/h10-11,15,17,23H,5-9,12-14,16H2,1-4H3/t17-,21-/m0/s1
InChIKeyFXEAZNRULBEVGL-UWJYYQICSA-N
MW317.52 g/mol
LogP5.13
Rot. Bonds7

About 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol

2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 22897408) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID22897408
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCN1CC[C@](C)(c2ccc(CC)c(O)c2)[C@@H](C)C1
InChIInChI=1S/C21H35NO/c1-5-7-8-9-13-22-14-12-21(4,17(3)16-22)19-11-10-18(6-2)20(23)15-19/h10-11,15,17,23H,5-9,12-14,16H2,1-4H3/t17-,21-/m0/s1
InChIKeyFXEAZNRULBEVGL-UWJYYQICSA-N
XLogP5.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol with MolForge

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Related Compounds

2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897406
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
CID 18404418
2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole
CID 22966003
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897383
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
CID 21017816
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
CID 22707889
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol (CID 22897408) is 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol is CCCCCCN1CC[C@](C)(c2ccc(CC)c(O)c2)[C@@H](C)C1.
What is the InChIKey of 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is FXEAZNRULBEVGL-UWJYYQICSA-N. The full InChI is InChI=1S/C21H35NO/c1-5-7-8-9-13-22-14-12-21(4,17(3)16-22)19-11-10-18(6-2)20(23)15-19/h10-11,15,17,23H,5-9,12-14,16H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 317.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 22897408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).