1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

C21H26IN5 — CID 110951259

IUPAC1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H25N5.HI/c1-22-21(25(2)15-19-6-4-3-5-7-19)24-14-18-8-10-20(11-9-18)16-26-13-12-23-17-26;/h3-13,17H,14-16H2,1-2H3,(H,22,24);1H
InChIKeyLWKGUFIYVHILCG-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.76
Rot. Bonds6

About 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 110951259) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID110951259
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H25N5.HI/c1-22-21(25(2)15-19-6-4-3-5-7-19)24-14-18-8-10-20(11-9-18)16-26-13-12-23-17-26;/h3-13,17H,14-16H2,1-2H3,(H,22,24);1H
InChIKeyLWKGUFIYVHILCG-UHFFFAOYSA-N
XLogP3.76
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286769
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273377
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948111
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855673

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 110951259) is 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccnc2)cc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is LWKGUFIYVHILCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c1-22-21(25(2)15-19-6-4-3-5-7-19)24-14-18-8-10-20(11-9-18)16-26-13-12-23-17-26;/h3-13,17H,14-16H2,1-2H3,(H,22,24);1H.
What are the key properties of 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).