1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine

C15H20N6O2 — CID 119159429

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
SMILESCn1cnc(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H20N6O2/c1-21-10-18-14(20-21)5-6-17-15(16)19-11-3-4-12-13(9-11)23-8-2-7-22-12/h3-4,9-10H,2,5-8H2,1H3,(H3,16,17,19)
InChIKeyQOTMTMYYSOWYST-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.95
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine (PubChem CID 119159429) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
PubChem CID119159429
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
SMILESCn1cnc(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H20N6O2/c1-21-10-18-14(20-21)5-6-17-15(16)19-11-3-4-12-13(9-11)23-8-2-7-22-12/h3-4,9-10H,2,5-8H2,1H3,(H3,16,17,19)
InChIKeyQOTMTMYYSOWYST-UHFFFAOYSA-N
XLogP0.95
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 119119915
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
CID 119159418
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802514
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine
CID 119147208
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119118210
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine (CID 119159429) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine is Cn1cnc(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine?
The InChIKey is QOTMTMYYSOWYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-21-10-18-14(20-21)5-6-17-15(16)19-11-3-4-12-13(9-11)23-8-2-7-22-12/h3-4,9-10H,2,5-8H2,1H3,(H3,16,17,19).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine has a molecular weight of 316.37 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine is sourced from PubChem (CID 119159429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).