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

C21H25IN6O — CID 111694807

IUPAC1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C21H24N6O.HI/c1-3-22-21(23-12-11-20-25-24-19-10-6-7-13-27(19)20)26(2)15-17-14-16-8-4-5-9-18(16)28-17;/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,22,23);1H
InChIKeyAGCFPJSDGHKMDT-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.73
Rot. Bonds6

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

1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111694807) has the molecular formula C21H25IN6O and a molecular weight of 504.38 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111694807
Molecular FormulaC21H25IN6O
Molecular Weight504.38 g/mol
Exact Mass504.11
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C21H24N6O.HI/c1-3-22-21(23-12-11-20-25-24-19-10-6-7-13-27(19)20)26(2)15-17-14-16-8-4-5-9-18(16)28-17;/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,22,23);1H
InChIKeyAGCFPJSDGHKMDT-UHFFFAOYSA-N
XLogP3.73
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.73
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'}

Analyze 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide 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-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111283160
1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111694819
3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111414658
N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010197
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158209
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
1-butan-2-yl-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110945494
3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109496621
1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111989592

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[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)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)N(C)Cc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AGCFPJSDGHKMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.HI/c1-3-22-21(23-12-11-20-25-24-19-10-6-7-13-27(19)20)26(2)15-17-14-16-8-4-5-9-18(16)28-17;/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 504.38 g/mol, XLogP of 3.73, 6 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)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111694807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).