5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine

C18H26N6O2 — CID 70474063

IUPAC5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine
SMILESCN(c1nc(N)nn1C)C1COc2cccc(CN3CCCCC3)c2O1
InChIInChI=1S/C18H26N6O2/c1-22(18-20-17(19)21-23(18)2)15-12-25-14-8-6-7-13(16(14)26-15)11-24-9-4-3-5-10-24/h6-8,15H,3-5,9-12H2,1-2H3,(H2,19,21)
InChIKeyFBQYOKHLUIBYKO-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.62
Rot. Bonds4

About 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine

5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 70474063) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine
PubChem CID70474063
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine
SMILESCN(c1nc(N)nn1C)C1COc2cccc(CN3CCCCC3)c2O1
InChIInChI=1S/C18H26N6O2/c1-22(18-20-17(19)21-23(18)2)15-12-25-14-8-6-7-13(16(14)26-15)11-24-9-4-3-5-10-24/h6-8,15H,3-5,9-12H2,1-2H3,(H2,19,21)
InChIKeyFBQYOKHLUIBYKO-UHFFFAOYSA-N
XLogP1.62
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine (CID 70474063) is 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine is CN(c1nc(N)nn1C)C1COc2cccc(CN3CCCCC3)c2O1.
What is the InChIKey of 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is FBQYOKHLUIBYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-22(18-20-17(19)21-23(18)2)15-12-25-14-8-6-7-13(16(14)26-15)11-24-9-4-3-5-10-24/h6-8,15H,3-5,9-12H2,1-2H3,(H2,19,21).
What are the key properties of 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine?
5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 358.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-dimethyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 70474063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).