1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

C17H28IN3O — CID 111751822

IUPAC1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC2(C)CCCCC2O)c1.I
InChIInChI=1S/C17H27N3O.HI/c1-12-8-13(2)10-14(9-12)20-16(18)19-11-17(3)7-5-4-6-15(17)21;/h8-10,15,21H,4-7,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyAJCCTPLJAQAUSG-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.59
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111751822) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111751822
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC2(C)CCCCC2O)c1.I
InChIInChI=1S/C17H27N3O.HI/c1-12-8-13(2)10-14(9-12)20-16(18)19-11-17(3)7-5-4-6-15(17)21;/h8-10,15,21H,4-7,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyAJCCTPLJAQAUSG-UHFFFAOYSA-N
XLogP3.59
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111751830
1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
1-(cyclobutylmethyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751788
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 120605900
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 122099503
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
2-(3-cyclopentyloxypropyl)-1-(3,5-dimethylphenyl)guanidine
CID 111089975
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 111751822) is 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC2(C)CCCCC2O)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is AJCCTPLJAQAUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-12-8-13(2)10-14(9-12)20-16(18)19-11-17(3)7-5-4-6-15(17)21;/h8-10,15,21H,4-7,11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111751822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).