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

C22H33NO2 — CID 10246860

IUPAC1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H33NO2/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/h6,9-10,15,17-18,24H,3-5,7-8,11-14,16H2,1-2H3/t17-,22+/m0/s1
InChIKeySLBGDXBGWFEPSJ-HTAPYJJXSA-N
MW343.51 g/mol
LogP4.53
Rot. Bonds5

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

1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 10246860) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one
PubChem CID10246860
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H33NO2/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/h6,9-10,15,17-18,24H,3-5,7-8,11-14,16H2,1-2H3/t17-,22+/m0/s1
InChIKeySLBGDXBGWFEPSJ-HTAPYJJXSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one (CID 10246860) is 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one is C[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is SLBGDXBGWFEPSJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H33NO2/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/h6,9-10,15,17-18,24H,3-5,7-8,11-14,16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one?
1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 343.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 10246860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).