N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C17H17N3O4 — CID 56797086

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccco2)no1)Cc1cccc2c1OCO2
InChIInChI=1S/C17H17N3O4/c1-2-20(9-12-5-3-6-13-16(12)23-11-22-13)10-15-18-17(19-24-15)14-7-4-8-21-14/h3-8H,2,9-11H2,1H3
InChIKeyQLUOKJXELNXOHC-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.08
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 56797086) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID56797086
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccco2)no1)Cc1cccc2c1OCO2
InChIInChI=1S/C17H17N3O4/c1-2-20(9-12-5-3-6-13-16(12)23-11-22-13)10-15-18-17(19-24-15)14-7-4-8-21-14/h3-8H,2,9-11H2,1H3
InChIKeyQLUOKJXELNXOHC-UHFFFAOYSA-N
XLogP3.08
TPSA73.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 56797086) is N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCN(Cc1nc(-c2ccco2)no1)Cc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is QLUOKJXELNXOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-20(9-12-5-3-6-13-16(12)23-11-22-13)10-15-18-17(19-24-15)14-7-4-8-21-14/h3-8H,2,9-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 327.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 56797086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).