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

C17H31F3IN3O — CID 119154958

IUPAC1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C1CCCCC1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N3O.HI/c1-21-16(22-11-15(24)12-5-3-2-4-6-12)23-14-9-7-13(8-10-14)17(18,19)20;/h12-15,24H,2-11H2,1H3,(H2,21,22,23);1H
InChIKeyRBRSYXHHOLRPSQ-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.83
Rot. Bonds4

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

1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 119154958) has the molecular formula C17H31F3IN3O and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID119154958
Molecular FormulaC17H31F3IN3O
Molecular Weight477.35 g/mol
Exact Mass477.15
IUPAC Name1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C1CCCCC1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N3O.HI/c1-21-16(22-11-15(24)12-5-3-2-4-6-12)23-14-9-7-13(8-10-14)17(18,19)20;/h12-15,24H,2-11H2,1H3,(H2,21,22,23);1H
InChIKeyRBRSYXHHOLRPSQ-UHFFFAOYSA-N
XLogP3.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
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
CID 119154959
1-cyclohexyl-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 110958106
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119157295
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119134073
1-(cyclohexylmethyl)-3-cyclopropyl-2-methylguanidine
CID 95760513
1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119155564
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154002
methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 110958638
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine;hydroiodide
CID 119116671
1-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 119153768

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 119154958) is 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is C/N=C(\NCC(O)C1CCCCC1)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is RBRSYXHHOLRPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O.HI/c1-21-16(22-11-15(24)12-5-3-2-4-6-12)23-14-9-7-13(8-10-14)17(18,19)20;/h12-15,24H,2-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 119154958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).