1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C19H29IN6 — CID 109470851

IUPAC1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC1(CC)CCC1.I
InChIInChI=1S/C19H28N6.HI/c1-3-19(7-5-8-19)14-24-18(21-4-2)23-13-16-6-9-22-17(12-16)25-11-10-20-15-25;/h6,9-12,15H,3-5,7-8,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyJSMLTZRXAIEXEZ-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.52
Rot. Bonds7

About 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109470851) has the molecular formula C19H29IN6 and a molecular weight of 468.39 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109470851
Molecular FormulaC19H29IN6
Molecular Weight468.39 g/mol
Exact Mass468.15
IUPAC Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC1(CC)CCC1.I
InChIInChI=1S/C19H28N6.HI/c1-3-19(7-5-8-19)14-24-18(21-4-2)23-13-16-6-9-22-17(12-16)25-11-10-20-15-25;/h6,9-12,15H,3-5,7-8,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyJSMLTZRXAIEXEZ-UHFFFAOYSA-N
XLogP3.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.52
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-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109470809
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470687
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109468568
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111845416
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110937670
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621985
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111127875
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613734
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295951

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 109470851) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC1(CC)CCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is JSMLTZRXAIEXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6.HI/c1-3-19(7-5-8-19)14-24-18(21-4-2)23-13-16-6-9-22-17(12-16)25-11-10-20-15-25;/h6,9-12,15H,3-5,7-8,13-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 468.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).