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

C18H26N6O2 — CID 70474067

IUPAC1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine
SMILESCn1nc(N)nc1NCC1COc2cccc(CN3CCCCC3)c2O1
InChIInChI=1S/C18H26N6O2/c1-23-18(21-17(19)22-23)20-10-14-12-25-15-7-5-6-13(16(15)26-14)11-24-8-3-2-4-9-24/h5-7,14H,2-4,8-12H2,1H3,(H3,19,20,21,22)
InChIKeyRWILEJLJPBEBRS-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.64
Rot. Bonds5

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

1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine (PubChem CID 70474067) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine
PubChem CID70474067
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine
SMILESCn1nc(N)nc1NCC1COc2cccc(CN3CCCCC3)c2O1
InChIInChI=1S/C18H26N6O2/c1-23-18(21-17(19)22-23)20-10-14-12-25-15-7-5-6-13(16(15)26-14)11-24-8-3-2-4-9-24/h5-7,14H,2-4,8-12H2,1H3,(H3,19,20,21,22)
InChIKeyRWILEJLJPBEBRS-UHFFFAOYSA-N
XLogP1.64
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine (CID 70474067) is 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine is Cn1nc(N)nc1NCC1COc2cccc(CN3CCCCC3)c2O1.
What is the InChIKey of 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is RWILEJLJPBEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-23-18(21-17(19)22-23)20-10-14-12-25-15-7-5-6-13(16(15)26-14)11-24-8-3-2-4-9-24/h5-7,14H,2-4,8-12H2,1H3,(H3,19,20,21,22).
What are the key properties of 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine?
1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 358.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-N-[[5-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 70474067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).