1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C20H23IN6O — CID 111694815

IUPAC1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C20H22N6O.HI/c1-21-20(22-11-10-19-24-23-18-9-5-6-12-26(18)19)25(2)14-16-13-15-7-3-4-8-17(15)27-16;/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,22);1H
InChIKeyWBPQINWTTHCGFM-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.34
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111694815) has the molecular formula C20H23IN6O and a molecular weight of 490.35 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111694815
Molecular FormulaC20H23IN6O
Molecular Weight490.35 g/mol
Exact Mass490.10
IUPAC Name1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C20H22N6O.HI/c1-21-20(22-11-10-19-24-23-18-9-5-6-12-26(18)19)25(2)14-16-13-15-7-3-4-8-17(15)27-16;/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,22);1H
InChIKeyWBPQINWTTHCGFM-UHFFFAOYSA-N
XLogP3.34
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694807
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306136
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883
1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299742
1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 86781188
1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111414536
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111694843
1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 86778288
1-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111694819
1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]urea
CID 146103401
1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 119158205

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111694815) is 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nnc2ccccn12)N(C)Cc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is WBPQINWTTHCGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.HI/c1-21-20(22-11-10-19-24-23-18-9-5-6-12-26(18)19)25(2)14-16-13-15-7-3-4-8-17(15)27-16;/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 490.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111694815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).