1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C17H19IN6O2 — CID 111031699

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2ccccn12)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18N6O2.HI/c18-17(19-11-16-22-21-15-4-1-2-7-23(15)16)20-12-5-6-13-14(10-12)25-9-3-8-24-13;/h1-2,4-7,10H,3,8-9,11H2,(H3,18,19,20);1H
InChIKeyUSGJIOFCBINMMP-UHFFFAOYSA-N
MW466.28 g/mol
LogP2.44
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111031699) has the molecular formula C17H19IN6O2 and a molecular weight of 466.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111031699
Molecular FormulaC17H19IN6O2
Molecular Weight466.28 g/mol
Exact Mass466.06
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2ccccn12)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18N6O2.HI/c18-17(19-11-16-22-21-15-4-1-2-7-23(15)16)20-12-5-6-13-14(10-12)25-9-3-8-24-13;/h1-2,4-7,10H,3,8-9,11H2,(H3,18,19,20);1H
InChIKeyUSGJIOFCBINMMP-UHFFFAOYSA-N
XLogP2.44
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 52.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031665
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 119117561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119146691
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359
2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111024864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111031699) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1nnc2ccccn12)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is USGJIOFCBINMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2.HI/c18-17(19-11-16-22-21-15-4-1-2-7-23(15)16)20-12-5-6-13-14(10-12)25-9-3-8-24-13;/h1-2,4-7,10H,3,8-9,11H2,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.28 g/mol, XLogP of 2.44, 3 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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111031699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).