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

C21H29IN6 — CID 111283160

IUPAC3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C21H28N6.HI/c1-4-17-9-11-18(12-10-17)16-26(3)21(22-5-2)23-14-13-20-25-24-19-8-6-7-15-27(19)20;/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,23);1H
InChIKeyFIATZRQNFXMDFJ-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.55
Rot. Bonds7

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

3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111283160) has the molecular formula C21H29IN6 and a molecular weight of 492.41 g/mol. Its IUPAC name is 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111283160
Molecular FormulaC21H29IN6
Molecular Weight492.41 g/mol
Exact Mass492.15
IUPAC Name3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C21H28N6.HI/c1-4-17-9-11-18(12-10-17)16-26(3)21(22-5-2)23-14-13-20-25-24-19-8-6-7-15-27(19)20;/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,23);1H
InChIKeyFIATZRQNFXMDFJ-UHFFFAOYSA-N
XLogP3.55
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
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
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-[(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-[(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-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
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-butan-2-yl-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110945494

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 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) is 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)N(C)Cc1ccc(CC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FIATZRQNFXMDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6.HI/c1-4-17-9-11-18(12-10-17)16-26(3)21(22-5-2)23-14-13-20-25-24-19-8-6-7-15-27(19)20;/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111283160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).