1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C17H25ClIN5 — CID 111772827

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1Cl)NCc1nccn1CC(C)C.I
InChIInChI=1S/C17H24ClN5.HI/c1-13(2)12-23-9-8-20-16(23)11-22-17(19-3)21-10-14-6-4-5-7-15(14)18;/h4-9,13H,10-12H2,1-3H3,(H2,19,21,22);1H
InChIKeyAKGMEGNVYAVBQG-UHFFFAOYSA-N
MW461.78 g/mol
LogP3.68
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111772827) has the molecular formula C17H25ClIN5 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111772827
Molecular FormulaC17H25ClIN5
Molecular Weight461.78 g/mol
Exact Mass461.08
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1Cl)NCc1nccn1CC(C)C.I
InChIInChI=1S/C17H24ClN5.HI/c1-13(2)12-23-9-8-20-16(23)11-22-17(19-3)21-10-14-6-4-5-7-15(14)18;/h4-9,13H,10-12H2,1-3H3,(H2,19,21,22);1H
InChIKeyAKGMEGNVYAVBQG-UHFFFAOYSA-N
XLogP3.68
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 53.68
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

2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111464885
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111772758
2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111773379
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775918
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774183
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111773754
1-cyclohexyl-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111770752
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775034
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111772827) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1Cl)NCc1nccn1CC(C)C.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is AKGMEGNVYAVBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5.HI/c1-13(2)12-23-9-8-20-16(23)11-22-17(19-3)21-10-14-6-4-5-7-15(14)18;/h4-9,13H,10-12H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 461.78 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111772827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).