2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C16H22Cl2F3N3O2 — CID 109492399

IUPAC2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCOCC(F)(F)F
InChIInChI=1S/C16H22Cl2F3N3O2/c1-2-22-15(23-4-3-5-26-10-16(19,20)21)24-9-14(25)11-6-12(17)8-13(18)7-11/h6-8,14,25H,2-5,9-10H2,1H3,(H2,22,23,24)
InChIKeyJZTHYEWJQPHESO-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.55
Rot. Bonds9

About 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 109492399) has the molecular formula C16H22Cl2F3N3O2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID109492399
Molecular FormulaC16H22Cl2F3N3O2
Molecular Weight416.27 g/mol
Exact Mass415.10
IUPAC Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCOCC(F)(F)F
InChIInChI=1S/C16H22Cl2F3N3O2/c1-2-22-15(23-4-3-5-26-10-16(19,20)21)24-9-14(25)11-6-12(17)8-13(18)7-11/h6-8,14,25H,2-5,9-10H2,1H3,(H2,22,23,24)
InChIKeyJZTHYEWJQPHESO-UHFFFAOYSA-N
XLogP3.55
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109492802
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 109492792
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109492368
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111226656
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 109492351
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 109492399) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCOCC(F)(F)F.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is JZTHYEWJQPHESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2F3N3O2/c1-2-22-15(23-4-3-5-26-10-16(19,20)21)24-9-14(25)11-6-12(17)8-13(18)7-11/h6-8,14,25H,2-5,9-10H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 416.27 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 109492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).