3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one

C22H27NO2 — CID 10042707

IUPAC3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one
SMILESC[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H27NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h3-10,15,17,24H,11-14,16H2,1-2H3/t17-,22+/m0/s1
InChIKeyIQGJBVSSFDCTAJ-HTAPYJJXSA-N
MW337.46 g/mol
LogP4.26
Rot. Bonds5

About 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one

3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one (PubChem CID 10042707) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one
PubChem CID10042707
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one
SMILESC[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H27NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h3-10,15,17,24H,11-14,16H2,1-2H3/t17-,22+/m0/s1
InChIKeyIQGJBVSSFDCTAJ-HTAPYJJXSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one (CID 10042707) is 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one is C[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one?
The InChIKey is IQGJBVSSFDCTAJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h3-10,15,17,24H,11-14,16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one?
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 10042707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).