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

C18H27F3IN3O2 — CID 111190261

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H26F3N3O2.HI/c1-2-22-17(24-14-6-8-15(25)9-7-14)23-11-13-4-3-5-16(10-13)26-12-18(19,20)21;/h3-5,10,14-15,25H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyKGHYAXOQNMCFSB-UHFFFAOYSA-N
MW501.33 g/mol
LogP3.60
Rot. Bonds6

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111190261) has the molecular formula C18H27F3IN3O2 and a molecular weight of 501.33 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111190261
Molecular FormulaC18H27F3IN3O2
Molecular Weight501.33 g/mol
Exact Mass501.11
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H26F3N3O2.HI/c1-2-22-17(24-14-6-8-15(25)9-7-14)23-11-13-4-3-5-16(10-13)26-12-18(19,20)21;/h3-5,10,14-15,25H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyKGHYAXOQNMCFSB-UHFFFAOYSA-N
XLogP3.60
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 53.60
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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190569
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111190300
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111189359
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914677
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111993348
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111609693

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111190261) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KGHYAXOQNMCFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.HI/c1-2-22-17(24-14-6-8-15(25)9-7-14)23-11-13-4-3-5-16(10-13)26-12-18(19,20)21;/h3-5,10,14-15,25H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 501.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111190261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).