1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C13H25IN6 — CID 109470890

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2nncn2C)CCC1.I
InChIInChI=1S/C13H24N6.HI/c1-4-13(6-5-7-13)9-16-12(14-2)15-8-11-18-17-10-19(11)3;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyADJWEBVTXBYMHL-UHFFFAOYSA-N
MW392.29 g/mol
LogP1.68
Rot. Bonds5

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109470890) has the molecular formula C13H25IN6 and a molecular weight of 392.29 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID109470890
Molecular FormulaC13H25IN6
Molecular Weight392.29 g/mol
Exact Mass392.12
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2nncn2C)CCC1.I
InChIInChI=1S/C13H24N6.HI/c1-4-13(6-5-7-13)9-16-12(14-2)15-8-11-18-17-10-19(11)3;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyADJWEBVTXBYMHL-UHFFFAOYSA-N
XLogP1.68
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469817
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109470066
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109469661
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469503
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109468548
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852643
1-(2,2-diphenylethyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84584139
1-[(1-ethylcyclobutyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109470625

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 109470890) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2nncn2C)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ADJWEBVTXBYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6.HI/c1-4-13(6-5-7-13)9-16-12(14-2)15-8-11-18-17-10-19(11)3;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 392.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).