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

C14H26IN3O — CID 111580762

IUPAC1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cc(C)oc1C.I
InChIInChI=1S/C14H25N3O.HI/c1-5-6-7-8-16-14(15-4)17-10-13-9-11(2)18-12(13)3;/h9H,5-8,10H2,1-4H3,(H2,15,16,17);1H
InChIKeyRSUMQKQKJNQCQI-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.37
Rot. Bonds6

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

1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111580762) has the molecular formula C14H26IN3O and a molecular weight of 379.29 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111580762
Molecular FormulaC14H26IN3O
Molecular Weight379.29 g/mol
Exact Mass379.11
IUPAC Name1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cc(C)oc1C.I
InChIInChI=1S/C14H25N3O.HI/c1-5-6-7-8-16-14(15-4)17-10-13-9-11(2)18-12(13)3;/h9H,5-8,10H2,1-4H3,(H2,15,16,17);1H
InChIKeyRSUMQKQKJNQCQI-UHFFFAOYSA-N
XLogP3.37
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.37
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]-3-hexyl-2-methylguanidine;hydroiodide
CID 111580450
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
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111161123
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111580800
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
N'-[(2,5-dimethylfuran-3-yl)methyl]-N-propyloxamide
CID 90536222

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111580762) is 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1cc(C)oc1C.I.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is RSUMQKQKJNQCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O.HI/c1-5-6-7-8-16-14(15-4)17-10-13-9-11(2)18-12(13)3;/h9H,5-8,10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 379.29 g/mol, XLogP of 3.37, 6 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]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111580762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).