1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C15H21IN4O — CID 111601392

IUPAC1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccon1.I
InChIInChI=1S/C15H20N4O.HI/c1-3-11-6-5-7-12(4-2)14(11)18-15(16)17-10-13-8-9-20-19-13;/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18);1H
InChIKeyFHGHFQDXWGAEJF-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.34
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111601392) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111601392
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccon1.I
InChIInChI=1S/C15H20N4O.HI/c1-3-11-6-5-7-12(4-2)14(11)18-15(16)17-10-13-8-9-20-19-13;/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18);1H
InChIKeyFHGHFQDXWGAEJF-UHFFFAOYSA-N
XLogP3.34
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111806909
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913671
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
N-(2,6-diethylphenyl)-1,2-oxazole-3-carboxamide
CID 110858252
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065272
1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100716
1-(2,6-diethylphenyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111802358

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111601392) is 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1ccon1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FHGHFQDXWGAEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.HI/c1-3-11-6-5-7-12(4-2)14(11)18-15(16)17-10-13-8-9-20-19-13;/h5-9H,3-4,10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111601392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).