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

C25H33NO4 — CID 122691603

IUPAC1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2cccc(C)c2)c(OC)c1
InChIInChI=1S/C25H33NO4/c1-16-7-6-8-19(10-16)21(13-24(28)26-14-17(2)9-18(3)15-26)25-22(27)11-20(29-4)12-23(25)30-5/h6-8,10-12,17-18,21,27H,9,13-15H2,1-5H3
InChIKeyOBOOXXPPFFKXHU-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.74
Rot. Bonds6

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

1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one (PubChem CID 122691603) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
PubChem CID122691603
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2cccc(C)c2)c(OC)c1
InChIInChI=1S/C25H33NO4/c1-16-7-6-8-19(10-16)21(13-24(28)26-14-17(2)9-18(3)15-26)25-22(27)11-20(29-4)12-23(25)30-5/h6-8,10-12,17-18,21,27H,9,13-15H2,1-5H3
InChIKeyOBOOXXPPFFKXHU-UHFFFAOYSA-N
XLogP4.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one (CID 122691603) is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2cccc(C)c2)c(OC)c1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one?
The InChIKey is OBOOXXPPFFKXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-16-7-6-8-19(10-16)21(13-24(28)26-14-17(2)9-18(3)15-26)25-22(27)11-20(29-4)12-23(25)30-5/h6-8,10-12,17-18,21,27H,9,13-15H2,1-5H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one has a molecular weight of 411.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 122691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).