1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C19H29F3IN3O — CID 111992220

IUPAC1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C19H28F3N3O.HI/c1-2-23-18(24-13-17(26)11-14-7-4-3-5-8-14)25-16-10-6-9-15(12-16)19(20,21)22;/h3-5,7-8,15-17,26H,2,6,9-13H2,1H3,(H2,23,24,25);1H
InChIKeyWFRCEILAYQEYFA-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.88
Rot. Bonds6

About 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 111992220) has the molecular formula C19H29F3IN3O and a molecular weight of 499.36 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID111992220
Molecular FormulaC19H29F3IN3O
Molecular Weight499.36 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C19H28F3N3O.HI/c1-2-23-18(24-13-17(26)11-14-7-4-3-5-8-14)25-16-10-6-9-15(12-16)19(20,21)22;/h3-5,7-8,15-17,26H,2,6,9-13H2,1H3,(H2,23,24,25);1H
InChIKeyWFRCEILAYQEYFA-UHFFFAOYSA-N
XLogP3.88
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.88
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-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111998808
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992624
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 110054148
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111997204
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111999693
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 111991807
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
3-phenyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]propan-1-ol
CID 64758826

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 111992220) is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is WFRCEILAYQEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O.HI/c1-2-23-18(24-13-17(26)11-14-7-4-3-5-8-14)25-16-10-6-9-15(12-16)19(20,21)22;/h3-5,7-8,15-17,26H,2,6,9-13H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 499.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 111992220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).