1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide

C17H28IN3 — CID 110957079

IUPAC1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1C)NC1CCCCC1.I
InChIInChI=1S/C17H27N3.HI/c1-13-9-10-15(14(2)11-13)12-19-17(18-3)20-16-7-5-4-6-8-16;/h9-11,16H,4-8,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyHBSVJFJUJITVRD-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.92
Rot. Bonds3

About 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide

1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110957079) has the molecular formula C17H28IN3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110957079
Molecular FormulaC17H28IN3
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1C)NC1CCCCC1.I
InChIInChI=1S/C17H27N3.HI/c1-13-9-10-15(14(2)11-13)12-19-17(18-3)20-16-7-5-4-6-8-16;/h9-11,16H,4-8,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyHBSVJFJUJITVRD-UHFFFAOYSA-N
XLogP3.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191
N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide
CID 56922648
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139027
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058
1-cyclopentyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 110990604
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344412
1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111937556

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110957079) is 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1C)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HBSVJFJUJITVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.HI/c1-13-9-10-15(14(2)11-13)12-19-17(18-3)20-16-7-5-4-6-8-16;/h9-11,16H,4-8,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 401.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110957079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).