1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C19H28F4IN3O2 — CID 111992358

IUPAC1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C19H27F4N3O2.HI/c1-2-24-18(26-15-7-3-13(4-8-15)19(21,22)23)25-11-16(27)12-28-17-9-5-14(20)6-10-17;/h5-6,9-10,13,15-16,27H,2-4,7-8,11-12H2,1H3,(H2,24,25,26);1H
InChIKeyGGWRDHDWDRIMRU-UHFFFAOYSA-N
MW533.35 g/mol
LogP3.86
Rot. Bonds7

About 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 111992358) has the molecular formula C19H28F4IN3O2 and a molecular weight of 533.35 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID111992358
Molecular FormulaC19H28F4IN3O2
Molecular Weight533.35 g/mol
Exact Mass533.12
IUPAC Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C19H27F4N3O2.HI/c1-2-24-18(26-15-7-3-13(4-8-15)19(21,22)23)25-11-16(27)12-28-17-9-5-14(20)6-10-17;/h5-6,9-10,13,15-16,27H,2-4,7-8,11-12H2,1H3,(H2,24,25,26);1H
InChIKeyGGWRDHDWDRIMRU-UHFFFAOYSA-N
XLogP3.86
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.35
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 110988978
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994686
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 110987944
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017226
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316280
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 111992358) is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is GGWRDHDWDRIMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N3O2.HI/c1-2-24-18(26-15-7-3-13(4-8-15)19(21,22)23)25-11-16(27)12-28-17-9-5-14(20)6-10-17;/h5-6,9-10,13,15-16,27H,2-4,7-8,11-12H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 533.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 111992358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).