2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide

C13H13N3O4 — CID 3787050

IUPAC2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C13H13N3O4/c1-7(14)13-16-9(5-18-13)12(17)15-8-2-3-10-11(4-8)20-6-19-10/h2-5,7H,6,14H2,1H3,(H,15,17)
InChIKeyRGUMMDVKELVAKP-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.68
Rot. Bonds3

About 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide

2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (PubChem CID 3787050) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
PubChem CID3787050
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C13H13N3O4/c1-7(14)13-16-9(5-18-13)12(17)15-8-2-3-10-11(4-8)20-6-19-10/h2-5,7H,6,14H2,1H3,(H,15,17)
InChIKeyRGUMMDVKELVAKP-UHFFFAOYSA-N
XLogP1.68
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (CID 3787050) is 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is CC(N)c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1.
What is the InChIKey of 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is RGUMMDVKELVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7(14)13-16-9(5-18-13)12(17)15-8-2-3-10-11(4-8)20-6-19-10/h2-5,7H,6,14H2,1H3,(H,15,17).
What are the key properties of 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3787050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).