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

C13H13N3O4 — CID 4690242

IUPAC2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C13H13N3O4/c14-4-3-12-16-9(6-18-12)13(17)15-8-1-2-10-11(5-8)20-7-19-10/h1-2,5-6H,3-4,7,14H2,(H,15,17)
InChIKeySJJSYUCRKNDGQF-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.16
Rot. Bonds4

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

2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (PubChem CID 4690242) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
PubChem CID4690242
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C13H13N3O4/c14-4-3-12-16-9(6-18-12)13(17)15-8-1-2-10-11(5-8)20-7-19-10/h1-2,5-6H,3-4,7,14H2,(H,15,17)
InChIKeySJJSYUCRKNDGQF-UHFFFAOYSA-N
XLogP1.16
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (CID 4690242) is 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is NCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1.
What is the InChIKey of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is SJJSYUCRKNDGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-4-3-12-16-9(6-18-12)13(17)15-8-1-2-10-11(5-8)20-7-19-10/h1-2,5-6H,3-4,7,14H2,(H,15,17).
What are the key properties of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4690242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).