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

C25H33NO5 — CID 46943306

IUPAC1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CC(C)CC(C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIInChI=1S/C25H33NO5/c1-16-10-17(2)15-26(14-16)24(28)13-21(18-6-8-19(29-3)9-7-18)25-22(27)11-20(30-4)12-23(25)31-5/h6-9,11-12,16-17,21,27H,10,13-15H2,1-5H3
InChIKeyGOUYMHDDFNCEJM-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.44
Rot. Bonds7

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

1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 46943306) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID46943306
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CC(C)CC(C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIInChI=1S/C25H33NO5/c1-16-10-17(2)15-26(14-16)24(28)13-21(18-6-8-19(29-3)9-7-18)25-22(27)11-20(30-4)12-23(25)31-5/h6-9,11-12,16-17,21,27H,10,13-15H2,1-5H3
InChIKeyGOUYMHDDFNCEJM-UHFFFAOYSA-N
XLogP4.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one (CID 46943306) is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(C(CC(=O)N2CC(C)CC(C)C2)c2c(O)cc(OC)cc2OC)cc1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is GOUYMHDDFNCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-16-10-17(2)15-26(14-16)24(28)13-21(18-6-8-19(29-3)9-7-18)25-22(27)11-20(30-4)12-23(25)31-5/h6-9,11-12,16-17,21,27H,10,13-15H2,1-5H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 427.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 46943306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).