1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H28IN3O — CID 111053928

IUPAC1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccccc1COC.I
InChIInChI=1S/C20H27N3O.HI/c1-4-15-11-8-12-16(5-2)19(15)23-20(21)22-13-17-9-6-7-10-18(17)14-24-3;/h6-12H,4-5,13-14H2,1-3H3,(H3,21,22,23);1H
InChIKeyXGCRLUNUCSKYFB-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.50
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053928) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111053928
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccccc1COC.I
InChIInChI=1S/C20H27N3O.HI/c1-4-15-11-8-12-16(5-2)19(15)23-20(21)22-13-17-9-6-7-10-18(17)14-24-3;/h6-12H,4-5,13-14H2,1-3H3,(H3,21,22,23);1H
InChIKeyXGCRLUNUCSKYFB-UHFFFAOYSA-N
XLogP4.50
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
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-methylpropyl)guanidine;hydroiodide
CID 110912607
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
CID 111052309
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111601392
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111083636
2-[[amino-(2,6-diethylanilino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111073638

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111053928) is 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1ccccc1COC.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XGCRLUNUCSKYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-4-15-11-8-12-16(5-2)19(15)23-20(21)22-13-17-9-6-7-10-18(17)14-24-3;/h6-12H,4-5,13-14H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).