2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine

C22H28F3N3O3 — CID 111324112

IUPAC2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N3O3/c1-5-26-21(28-14(2)15-7-6-8-16(11-15)22(23,24)25)27-13-19(29)18-12-17(30-3)9-10-20(18)31-4/h6-12,14,19,29H,5,13H2,1-4H3,(H2,26,27,28)
InChIKeyVRSOZXALRIMSPI-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.07
Rot. Bonds8

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111324112) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111324112
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N3O3/c1-5-26-21(28-14(2)15-7-6-8-16(11-15)22(23,24)25)27-13-19(29)18-12-17(30-3)9-10-20(18)31-4/h6-12,14,19,29H,5,13H2,1-4H3,(H2,26,27,28)
InChIKeyVRSOZXALRIMSPI-UHFFFAOYSA-N
XLogP4.07
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324158
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984948
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545792
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111324112) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is VRSOZXALRIMSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-5-26-21(28-14(2)15-7-6-8-16(11-15)22(23,24)25)27-13-19(29)18-12-17(30-3)9-10-20(18)31-4/h6-12,14,19,29H,5,13H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 439.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111324112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).