3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one

C20H24N2O4 — CID 162646485

IUPAC3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1cc(C)cc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-14-10-15(2)12-17(11-14)21-5-7-22(8-6-21)19(24)13-26-20-16(3)25-9-4-18(20)23/h4,9-12H,5-8,13H2,1-3H3
InChIKeyRKKDESGFRIUOBJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.29
Rot. Bonds4

About 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one

3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one (PubChem CID 162646485) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
PubChem CID162646485
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1cc(C)cc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-14-10-15(2)12-17(11-14)21-5-7-22(8-6-21)19(24)13-26-20-16(3)25-9-4-18(20)23/h4,9-12H,5-8,13H2,1-3H3
InChIKeyRKKDESGFRIUOBJ-UHFFFAOYSA-N
XLogP2.29
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one (CID 162646485) is 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one is Cc1cc(C)cc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)c1.
What is the InChIKey of 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The InChIKey is RKKDESGFRIUOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-10-15(2)12-17(11-14)21-5-7-22(8-6-21)19(24)13-26-20-16(3)25-9-4-18(20)23/h4,9-12H,5-8,13H2,1-3H3.
What are the key properties of 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one has a molecular weight of 356.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 162646485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).