1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

C18H19N3O4 — CID 53499476

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCc1noc(CN(Cc2ccc3c(c2)OCCO3)Cc2ccco2)n1
InChIInChI=1S/C18H19N3O4/c1-13-19-18(25-20-13)12-21(11-15-3-2-6-22-15)10-14-4-5-16-17(9-14)24-8-7-23-16/h2-6,9H,7-8,10-12H2,1H3
InChIKeyKVHIRRHQACCCNG-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.94
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine (PubChem CID 53499476) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
PubChem CID53499476
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCc1noc(CN(Cc2ccc3c(c2)OCCO3)Cc2ccco2)n1
InChIInChI=1S/C18H19N3O4/c1-13-19-18(25-20-13)12-21(11-15-3-2-6-22-15)10-14-4-5-16-17(9-14)24-8-7-23-16/h2-6,9H,7-8,10-12H2,1H3
InChIKeyKVHIRRHQACCCNG-UHFFFAOYSA-N
XLogP2.94
TPSA73.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine (CID 53499476) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine is Cc1noc(CN(Cc2ccc3c(c2)OCCO3)Cc2ccco2)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The InChIKey is KVHIRRHQACCCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-13-19-18(25-20-13)12-21(11-15-3-2-6-22-15)10-14-4-5-16-17(9-14)24-8-7-23-16/h2-6,9H,7-8,10-12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine has a molecular weight of 341.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 53499476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).