3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol

C21H28N2O — CID 23562795

IUPAC3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol
SMILESC[C@H]1CCN(CCCc2ccncc2)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C21H28N2O/c1-16-10-14-23(13-4-5-18-8-11-22-12-9-18)21(17(16)2)19-6-3-7-20(24)15-19/h3,6-9,11-12,15-17,21,24H,4-5,10,13-14H2,1-2H3/t16-,17+,21?/m0/s1
InChIKeyZLFUZCRLTQVIIY-NXRUOVBSSA-N
MW324.47 g/mol
LogP4.44
Rot. Bonds5

About 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol

3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol (PubChem CID 23562795) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol
PubChem CID23562795
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol
SMILESC[C@H]1CCN(CCCc2ccncc2)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C21H28N2O/c1-16-10-14-23(13-4-5-18-8-11-22-12-9-18)21(17(16)2)19-6-3-7-20(24)15-19/h3,6-9,11-12,15-17,21,24H,4-5,10,13-14H2,1-2H3/t16-,17+,21?/m0/s1
InChIKeyZLFUZCRLTQVIIY-NXRUOVBSSA-N
XLogP4.44
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol?
The IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol (CID 23562795) is 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol is C[C@H]1CCN(CCCc2ccncc2)C(c2cccc(O)c2)[C@@H]1C.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol?
The InChIKey is ZLFUZCRLTQVIIY-NXRUOVBSSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-10-14-23(13-4-5-18-8-11-22-12-9-18)21(17(16)2)19-6-3-7-20(24)15-19/h3,6-9,11-12,15-17,21,24H,4-5,10,13-14H2,1-2H3/t16-,17+,21?/m0/s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol?
3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol has a molecular weight of 324.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol is sourced from PubChem (CID 23562795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).