[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone

C20H25N3O5 — CID 72902027

IUPAC[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)CC1(C)C
InChIInChI=1S/C20H25N3O5/c1-4-23-8-7-22(12-20(23,2)3)19(24)15-10-26-18(21-15)11-25-14-5-6-16-17(9-14)28-13-27-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyQURPEVRKLOZWNH-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.54
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone

[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 72902027) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone
PubChem CID72902027
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)CC1(C)C
InChIInChI=1S/C20H25N3O5/c1-4-23-8-7-22(12-20(23,2)3)19(24)15-10-26-18(21-15)11-25-14-5-6-16-17(9-14)28-13-27-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyQURPEVRKLOZWNH-UHFFFAOYSA-N
XLogP2.54
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone (CID 72902027) is [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)CC1(C)C.
What is the InChIKey of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is QURPEVRKLOZWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-4-23-8-7-22(12-20(23,2)3)19(24)15-10-26-18(21-15)11-25-14-5-6-16-17(9-14)28-13-27-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone?
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 387.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 72902027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).