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

C19H28N6O2 — CID 70472706

IUPAC5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine
SMILESCCN(c1nc(N)nn1C)C1COc2c(CN3CCCCC3)cccc2O1
InChIInChI=1S/C19H28N6O2/c1-3-25(19-21-18(20)22-23(19)2)16-13-26-17-14(8-7-9-15(17)27-16)12-24-10-5-4-6-11-24/h7-9,16H,3-6,10-13H2,1-2H3,(H2,20,22)
InChIKeyCPNWPUUBBQWGCA-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.01
Rot. Bonds5

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

5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 70472706) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine
PubChem CID70472706
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine
SMILESCCN(c1nc(N)nn1C)C1COc2c(CN3CCCCC3)cccc2O1
InChIInChI=1S/C19H28N6O2/c1-3-25(19-21-18(20)22-23(19)2)16-13-26-17-14(8-7-9-15(17)27-16)12-24-10-5-4-6-11-24/h7-9,16H,3-6,10-13H2,1-2H3,(H2,20,22)
InChIKeyCPNWPUUBBQWGCA-UHFFFAOYSA-N
XLogP2.01
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine (CID 70472706) is 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine is CCN(c1nc(N)nn1C)C1COc2c(CN3CCCCC3)cccc2O1.
What is the InChIKey of 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is CPNWPUUBBQWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-3-25(19-21-18(20)22-23(19)2)16-13-26-17-14(8-7-9-15(17)27-16)12-24-10-5-4-6-11-24/h7-9,16H,3-6,10-13H2,1-2H3,(H2,20,22).
What are the key properties of 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine?
5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 372.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-1-methyl-5-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 70472706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).