3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol

C20H33NO — CID 11779765

IUPAC3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C20H33NO/c1-4-5-6-7-8-13-21-14-12-20(3,17(2)16-21)18-10-9-11-19(22)15-18/h9-11,15,17,22H,4-8,12-14,16H2,1-3H3/t17-,20+/m0/s1
InChIKeyJGTZSCABIIBTAA-FXAWDEMLSA-N
MW303.49 g/mol
LogP4.96
Rot. Bonds7

About 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol

3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 11779765) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID11779765
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C20H33NO/c1-4-5-6-7-8-13-21-14-12-20(3,17(2)16-21)18-10-9-11-19(22)15-18/h9-11,15,17,22H,4-8,12-14,16H2,1-3H3/t17-,20+/m0/s1
InChIKeyJGTZSCABIIBTAA-FXAWDEMLSA-N
XLogP4.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Meptazinol Hydrochloride
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3-(2-((Dimethylamino)methyl)-1-hydroxycyclohexyl)phenol
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(-)-3-Ppp
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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol (CID 11779765) is 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol is CCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is JGTZSCABIIBTAA-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H33NO/c1-4-5-6-7-8-13-21-14-12-20(3,17(2)16-21)18-10-9-11-19(22)15-18/h9-11,15,17,22H,4-8,12-14,16H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol?
3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 303.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 11779765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).