1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C16H24IN5 — CID 111817983

IUPAC1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2nccn2CC(C)C)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-12(2)11-21-9-8-18-15(21)10-19-16(17)20-14-6-4-13(3)5-7-14;/h4-9,12H,10-11H2,1-3H3,(H3,17,19,20);1H
InChIKeyVLYHODLPIUNSSJ-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111817983) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111817983
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2nccn2CC(C)C)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-12(2)11-21-9-8-18-15(21)10-19-16(17)20-14-6-4-13(3)5-7-14;/h4-9,12H,10-11H2,1-3H3,(H3,17,19,20);1H
InChIKeyVLYHODLPIUNSSJ-UHFFFAOYSA-N
XLogP3.39
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.39
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-(4-ethylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111817965
2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111817931
1-(4-methylphenyl)-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911639
2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-propylguanidine;hydroiodide
CID 111818003
2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111817947
1-hexyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111818024
1,1,3,3-tetramethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111818001
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
1-(3,5-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119121548
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111817145
1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070545
1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111064745

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111817983) is 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2nccn2CC(C)C)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is VLYHODLPIUNSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-12(2)11-21-9-8-18-15(21)10-19-16(17)20-14-6-4-13(3)5-7-14;/h4-9,12H,10-11H2,1-3H3,(H3,17,19,20);1H.
What are the key properties of 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111817983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).