3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol

C23H39NO — CID 11559278

IUPAC3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol
SMILESCCCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIInChI=1S/C23H39NO/c1-5-7-8-9-10-15-24-18-19(3)23(4,17-21(24)12-6-2)20-13-11-14-22(25)16-20/h11,13-14,16,19,21,25H,5-10,12,15,17-18H2,1-4H3/t19-,21+,23+/m0/s1
InChIKeyLITCAKDCGXFMNT-XKCSPQBFSA-N
MW345.57 g/mol
LogP6.13
Rot. Bonds9

About 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol

3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol (PubChem CID 11559278) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol
PubChem CID11559278
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol
SMILESCCCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIInChI=1S/C23H39NO/c1-5-7-8-9-10-15-24-18-19(3)23(4,17-21(24)12-6-2)20-13-11-14-22(25)16-20/h11,13-14,16,19,21,25H,5-10,12,15,17-18H2,1-4H3/t19-,21+,23+/m0/s1
InChIKeyLITCAKDCGXFMNT-XKCSPQBFSA-N
XLogP6.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol (CID 11559278) is 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol is CCCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC.
What is the InChIKey of 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol?
The InChIKey is LITCAKDCGXFMNT-XKCSPQBFSA-N. The full InChI is InChI=1S/C23H39NO/c1-5-7-8-9-10-15-24-18-19(3)23(4,17-21(24)12-6-2)20-13-11-14-22(25)16-20/h11,13-14,16,19,21,25H,5-10,12,15,17-18H2,1-4H3/t19-,21+,23+/m0/s1.
What are the key properties of 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol?
3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol has a molecular weight of 345.57 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-1-heptyl-4,5-dimethyl-2-propylpiperidin-4-yl]phenol is sourced from PubChem (CID 11559278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).