2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C15H21IN6O2 — CID 119117954

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2nnc3n2CCC3)c1.I
InChIInChI=1S/C15H20N6O2.HI/c1-22-10-5-6-12(23-2)11(8-10)18-15(16)17-9-14-20-19-13-4-3-7-21(13)14;/h5-6,8H,3-4,7,9H2,1-2H3,(H3,16,17,18);1H
InChIKeyAWKZVWQFNNIYFO-UHFFFAOYSA-N
MW444.28 g/mol
LogP1.79
Rot. Bonds5

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 119117954) has the molecular formula C15H21IN6O2 and a molecular weight of 444.28 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID119117954
Molecular FormulaC15H21IN6O2
Molecular Weight444.28 g/mol
Exact Mass444.08
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2nnc3n2CCC3)c1.I
InChIInChI=1S/C15H20N6O2.HI/c1-22-10-5-6-12(23-2)11(8-10)18-15(16)17-9-14-20-19-13-4-3-7-21(13)14;/h5-6,8H,3-4,7,9H2,1-2H3,(H3,16,17,18);1H
InChIKeyAWKZVWQFNNIYFO-UHFFFAOYSA-N
XLogP1.79
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 51.79
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-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
CID 111039279
1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119117958
1-(2,5-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119121281
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine
CID 122096895
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 119117949
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
1-(2,5-dimethoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058327
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 119117954) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/Cc2nnc3n2CCC3)c1.I.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is AWKZVWQFNNIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2.HI/c1-22-10-5-6-12(23-2)11(8-10)18-15(16)17-9-14-20-19-13-4-3-7-21(13)14;/h5-6,8H,3-4,7,9H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 444.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119117954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).