N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine

C17H16N2O4 — CID 56669697

IUPACN-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine
SMILESCCN(Cc1coc(-c2ccco2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4/c1-2-19(13-5-6-14-16(8-13)23-11-22-14)9-12-10-21-17(18-12)15-4-3-7-20-15/h3-8,10H,2,9,11H2,1H3
InChIKeyMHXNSJPRCAKFFF-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.69
Rot. Bonds5

About N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine

N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine (PubChem CID 56669697) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine
PubChem CID56669697
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine
SMILESCCN(Cc1coc(-c2ccco2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4/c1-2-19(13-5-6-14-16(8-13)23-11-22-14)9-12-10-21-17(18-12)15-4-3-7-20-15/h3-8,10H,2,9,11H2,1H3
InChIKeyMHXNSJPRCAKFFF-UHFFFAOYSA-N
XLogP3.69
TPSA60.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine (CID 56669697) is N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine is CCN(Cc1coc(-c2ccco2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine?
The InChIKey is MHXNSJPRCAKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-2-19(13-5-6-14-16(8-13)23-11-22-14)9-12-10-21-17(18-12)15-4-3-7-20-15/h3-8,10H,2,9,11H2,1H3.
What are the key properties of N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine?
N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine has a molecular weight of 312.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[2-(furan-2-yl)-1,3-oxazol-4-yl]methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 56669697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).