3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol

C22H29NO2 — CID 10315157

IUPAC3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H29NO2/c1-18-17-23(13-7-15-25-21-10-4-3-5-11-21)14-12-22(18,2)19-8-6-9-20(24)16-19/h3-6,8-11,16,18,24H,7,12-15,17H2,1-2H3/t18-,22+/m0/s1
InChIKeyQCNAQOMPKAJUEF-PGRDOPGGSA-N
MW339.48 g/mol
LogP4.46
Rot. Bonds6

About 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol

3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol (PubChem CID 10315157) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol
PubChem CID10315157
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H29NO2/c1-18-17-23(13-7-15-25-21-10-4-3-5-11-21)14-12-22(18,2)19-8-6-9-20(24)16-19/h3-6,8-11,16,18,24H,7,12-15,17H2,1-2H3/t18-,22+/m0/s1
InChIKeyQCNAQOMPKAJUEF-PGRDOPGGSA-N
XLogP4.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol (CID 10315157) is 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol is C[C@H]1CN(CCCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol?
The InChIKey is QCNAQOMPKAJUEF-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H29NO2/c1-18-17-23(13-7-15-25-21-10-4-3-5-11-21)14-12-22(18,2)19-8-6-9-20(24)16-19/h3-6,8-11,16,18,24H,7,12-15,17H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol?
3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol has a molecular weight of 339.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]phenol is sourced from PubChem (CID 10315157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).