3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one

C26H33NO4 — CID 89475269

IUPAC3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc(C)cc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C26H33NO4/c1-16-11-23(29)26(24(12-16)31-5)22(21-8-6-20(7-9-21)19(4)28)13-25(30)27-14-17(2)10-18(3)15-27/h6-9,11-12,17-18,22,29H,10,13-15H2,1-5H3
InChIKeyAJUBJKYFYTZYTF-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.94
Rot. Bonds6

About 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one

3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one (PubChem CID 89475269) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
PubChem CID89475269
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc(C)cc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C26H33NO4/c1-16-11-23(29)26(24(12-16)31-5)22(21-8-6-20(7-9-21)19(4)28)13-25(30)27-14-17(2)10-18(3)15-27/h6-9,11-12,17-18,22,29H,10,13-15H2,1-5H3
InChIKeyAJUBJKYFYTZYTF-UHFFFAOYSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 122691611
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421
3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one;N-cyclopropyl-4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-6-methoxy-4-methylphenyl)-3-oxopropyl]benzamide;1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-(3-methylsulfonylphenyl)propan-1-one;4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-6-methoxy-4-methylphenyl)-3-oxopropyl]-N,N-dimethylbenzenesulfonamide
CID 159093848
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
CID 71510419
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 53390269
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]propan-1-one
CID 53390076
tris(carbon dioxide);1-(2,6-dimethylmorpholin-4-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one;1-(3,4-dimethylpiperazin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one;1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one
CID 159063260
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 146383489
4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
CID 71510549
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one (CID 89475269) is 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one is COc1cc(C)cc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
The InChIKey is AJUBJKYFYTZYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-16-11-23(29)26(24(12-16)31-5)22(21-8-6-20(7-9-21)19(4)28)13-25(30)27-14-17(2)10-18(3)15-27/h6-9,11-12,17-18,22,29H,10,13-15H2,1-5H3.
What are the key properties of 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one has a molecular weight of 423.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one is sourced from PubChem (CID 89475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).