2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

C18H25ClF3N3O — CID 111989979

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H25ClF3N3O/c1-2-23-17(24-11-16(26)12-3-7-14(19)8-4-12)25-15-9-5-13(6-10-15)18(20,21)22/h3-4,7-8,13,15-16,26H,2,5-6,9-11H2,1H3,(H2,23,24,25)
InChIKeyPMLKGIGTCHUMRE-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.05
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 111989979) has the molecular formula C18H25ClF3N3O and a molecular weight of 391.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID111989979
Molecular FormulaC18H25ClF3N3O
Molecular Weight391.87 g/mol
Exact Mass391.16
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H25ClF3N3O/c1-2-23-17(24-11-16(26)12-3-7-14(19)8-4-12)25-15-9-5-13(6-10-15)18(20,21)22/h3-4,7-8,13,15-16,26H,2,5-6,9-11H2,1H3,(H2,23,24,25)
InChIKeyPMLKGIGTCHUMRE-UHFFFAOYSA-N
XLogP4.05
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.05
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'}

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Related Compounds

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
CID 111991757
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997676
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994161
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988225
1-cyclopropyl-2-[2-(3,4-difluorophenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111495571
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide
CID 111990772

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (CID 111989979) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is PMLKGIGTCHUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N3O/c1-2-23-17(24-11-16(26)12-3-7-14(19)8-4-12)25-15-9-5-13(6-10-15)18(20,21)22/h3-4,7-8,13,15-16,26H,2,5-6,9-11H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 391.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 111989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).