1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide

C15H28IN3O — CID 111580450

IUPAC1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1cc(C)oc1C.I
InChIInChI=1S/C15H27N3O.HI/c1-5-6-7-8-9-17-15(16-4)18-11-14-10-12(2)19-13(14)3;/h10H,5-9,11H2,1-4H3,(H2,16,17,18);1H
InChIKeyYLSHGQLEYGPBNN-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.76
Rot. Bonds7

About 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111580450) has the molecular formula C15H28IN3O and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111580450
Molecular FormulaC15H28IN3O
Molecular Weight393.31 g/mol
Exact Mass393.13
IUPAC Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1cc(C)oc1C.I
InChIInChI=1S/C15H27N3O.HI/c1-5-6-7-8-9-17-15(16-4)18-11-14-10-12(2)19-13(14)3;/h10H,5-9,11H2,1-4H3,(H2,16,17,18);1H
InChIKeyYLSHGQLEYGPBNN-UHFFFAOYSA-N
XLogP3.76
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111580762
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111580623
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111580588
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111161123
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111580800
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111580526

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111580450) is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCc1cc(C)oc1C.I.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is YLSHGQLEYGPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.HI/c1-5-6-7-8-9-17-15(16-4)18-11-14-10-12(2)19-13(14)3;/h10H,5-9,11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 393.31 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111580450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).