4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one

C19H21N3O6 — CID 56710905

IUPAC4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one
SMILESCCC1C(=O)N(C)CCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H21N3O6/c1-3-14-19(24)21(2)6-7-22(14)18(23)13-9-26-17(20-13)10-25-12-4-5-15-16(8-12)28-11-27-15/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
InChIKeyJUJMWMPLKUIATD-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.68
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one

4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one (PubChem CID 56710905) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one
PubChem CID56710905
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one
SMILESCCC1C(=O)N(C)CCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H21N3O6/c1-3-14-19(24)21(2)6-7-22(14)18(23)13-9-26-17(20-13)10-25-12-4-5-15-16(8-12)28-11-27-15/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
InChIKeyJUJMWMPLKUIATD-UHFFFAOYSA-N
XLogP1.68
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one (CID 56710905) is 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one is CCC1C(=O)N(C)CCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one?
The InChIKey is JUJMWMPLKUIATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-3-14-19(24)21(2)6-7-22(14)18(23)13-9-26-17(20-13)10-25-12-4-5-15-16(8-12)28-11-27-15/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one?
4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one has a molecular weight of 387.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethyl-1-methylpiperazin-2-one is sourced from PubChem (CID 56710905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).