1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C17H25F3IN3O — CID 111190569

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H24F3N3O.HI/c1-2-21-16(23-14-6-8-15(24)9-7-14)22-11-12-4-3-5-13(10-12)17(18,19)20;/h3-5,10,14-15,24H,2,6-9,11H2,1H3,(H2,21,22,23);1H
InChIKeyAVNOZJNLCZYNGJ-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.68
Rot. Bonds4

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111190569) has the molecular formula C17H25F3IN3O and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111190569
Molecular FormulaC17H25F3IN3O
Molecular Weight471.31 g/mol
Exact Mass471.10
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H24F3N3O.HI/c1-2-21-16(23-14-6-8-15(24)9-7-14)22-11-12-4-3-5-13(10-12)17(18,19)20;/h3-5,10,14-15,24H,2,6-9,11H2,1H3,(H2,21,22,23);1H
InChIKeyAVNOZJNLCZYNGJ-UHFFFAOYSA-N
XLogP3.68
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.68
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-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111190261
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
ethyl 4-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329426
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111189359
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111978971
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979018
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111139862
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979019
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190271

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111190569) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AVNOZJNLCZYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O.HI/c1-2-21-16(23-14-6-8-15(24)9-7-14)22-11-12-4-3-5-13(10-12)17(18,19)20;/h3-5,10,14-15,24H,2,6-9,11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 471.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111190569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).