1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H26IN3O — CID 111070711

IUPAC1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\N)Nc1ccc(C)cc1.I
InChIInChI=1S/C19H25N3O.HI/c1-3-12-23-14-17-7-5-4-6-16(17)13-21-19(20)22-18-10-8-15(2)9-11-18;/h4-11H,3,12-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyXYOXTMDENGRFIS-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.47
Rot. Bonds7

About 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111070711) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111070711
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC Name1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\N)Nc1ccc(C)cc1.I
InChIInChI=1S/C19H25N3O.HI/c1-3-12-23-14-17-7-5-4-6-16(17)13-21-19(20)22-18-10-8-15(2)9-11-18;/h4-11H,3,12-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyXYOXTMDENGRFIS-UHFFFAOYSA-N
XLogP4.47
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.47
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

2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070705
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
CID 55063954
1-cyclopropyl-1-methyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110030335
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111082228
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111034472
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111070711) is 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1C/N=C(\N)Nc1ccc(C)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XYOXTMDENGRFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.HI/c1-3-12-23-14-17-7-5-4-6-16(17)13-21-19(20)22-18-10-8-15(2)9-11-18;/h4-11H,3,12-14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111070711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).