3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

C17H28N2O4 — CID 72900180

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCCC1(CO)CCCN(C(=O)CCc2c(C)noc2C)C1
InChIInChI=1S/C17H28N2O4/c1-13-15(14(2)23-18-13)5-6-16(21)19-9-4-7-17(11-19,12-20)8-10-22-3/h20H,4-12H2,1-3H3
InChIKeyDUMLLXXJDIQLAH-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.86
Rot. Bonds7

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 72900180) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
PubChem CID72900180
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCCC1(CO)CCCN(C(=O)CCc2c(C)noc2C)C1
InChIInChI=1S/C17H28N2O4/c1-13-15(14(2)23-18-13)5-6-16(21)19-9-4-7-17(11-19,12-20)8-10-22-3/h20H,4-12H2,1-3H3
InChIKeyDUMLLXXJDIQLAH-UHFFFAOYSA-N
XLogP1.86
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one (CID 72900180) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one is COCCC1(CO)CCCN(C(=O)CCc2c(C)noc2C)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is DUMLLXXJDIQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-13-15(14(2)23-18-13)5-6-16(21)19-9-4-7-17(11-19,12-20)8-10-22-3/h20H,4-12H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 324.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72900180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).