1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C17H31F3IN3O — CID 119157295

IUPAC1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(C)CCCCC1O)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N3O.HI/c1-16(10-4-3-5-14(16)24)11-22-15(21-2)23-13-8-6-12(7-9-13)17(18,19)20;/h12-14,24H,3-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyJDAWWACJEVTYCL-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.83
Rot. Bonds3

About 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 119157295) has the molecular formula C17H31F3IN3O and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID119157295
Molecular FormulaC17H31F3IN3O
Molecular Weight477.35 g/mol
Exact Mass477.15
IUPAC Name1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(C)CCCCC1O)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N3O.HI/c1-16(10-4-3-5-14(16)24)11-22-15(21-2)23-13-8-6-12(7-9-13)17(18,19)20;/h12-14,24H,3-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyJDAWWACJEVTYCL-UHFFFAOYSA-N
XLogP3.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.83
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

1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119154958
1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 119154959
1-cyclopentyl-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111826643
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111990219
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119157096
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 111504406
1-(cyclohexylmethyl)-3-cyclopropyl-2-methylguanidine
CID 95760513
4,4-difluoro-N-[[(1S,2R)-2-hydroxy-1-methylcyclohexyl]methyl]cyclohexane-1-carboxamide
CID 124568326
(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3,3-dimethylbutanamide
CID 119801889
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine;hydroiodide
CID 119116671

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 119157295) is 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is C/N=C(\NCC1(C)CCCCC1O)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is JDAWWACJEVTYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O.HI/c1-16(10-4-3-5-14(16)24)11-22-15(21-2)23-13-8-6-12(7-9-13)17(18,19)20;/h12-14,24H,3-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 119157295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).