1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine

C20H17N3O5 — CID 166198897

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
SMILESc1cc2c(cc1-c1noc(CNC3(c4ccc5c(c4)OCO5)CC3)n1)OCO2
InChIInChI=1S/C20H17N3O5/c1-3-14-16(26-10-24-14)7-12(1)19-22-18(28-23-19)9-21-20(5-6-20)13-2-4-15-17(8-13)27-11-25-15/h1-4,7-8,21H,5-6,9-11H2
InChIKeyJNNVXZDDXYABRS-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.97
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine

1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine (PubChem CID 166198897) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
PubChem CID166198897
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
SMILESc1cc2c(cc1-c1noc(CNC3(c4ccc5c(c4)OCO5)CC3)n1)OCO2
InChIInChI=1S/C20H17N3O5/c1-3-14-16(26-10-24-14)7-12(1)19-22-18(28-23-19)9-21-20(5-6-20)13-2-4-15-17(8-13)27-11-25-15/h1-4,7-8,21H,5-6,9-11H2
InChIKeyJNNVXZDDXYABRS-UHFFFAOYSA-N
XLogP2.97
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
1-(4-chlorophenyl)-N-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 86892554
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
(6R)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95336287
3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole
CID 136570104
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 172796336
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 26328646
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-amine
CID 82079467

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine (CID 166198897) is 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine is c1cc2c(cc1-c1noc(CNC3(c4ccc5c(c4)OCO5)CC3)n1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine?
The InChIKey is JNNVXZDDXYABRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-3-14-16(26-10-24-14)7-12(1)19-22-18(28-23-19)9-21-20(5-6-20)13-2-4-15-17(8-13)27-11-25-15/h1-4,7-8,21H,5-6,9-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine?
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine has a molecular weight of 379.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 166198897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).