1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine

C19H22F3N3O — CID 111323674

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C19H22F3N3O/c1-3-23-19(24-11-18(26)15-6-4-5-7-16(15)21)25-12(2)14-9-8-13(20)10-17(14)22/h4-10,12,18,26H,3,11H2,1-2H3,(H2,23,24,25)
InChIKeyZDBGEZYCCQFASY-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.45
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine

1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111323674) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111323674
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C19H22F3N3O/c1-3-23-19(24-11-18(26)15-6-4-5-7-16(15)21)25-12(2)14-9-8-13(20)10-17(14)22/h4-10,12,18,26H,3,11H2,1-2H3,(H2,23,24,25)
InChIKeyZDBGEZYCCQFASY-UHFFFAOYSA-N
XLogP3.45
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.45
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'}

Analyze 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]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-(2,4-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111981176
2-[2-(diethylsulfamoyl)ethyl]-1-[1-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
CID 111981181
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111323762
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111986197
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515946
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111987758
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 116513970
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111980891
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415712
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111323674) is 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is CCN/C(=N\CC(O)c1ccccc1F)NC(C)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is ZDBGEZYCCQFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-3-23-19(24-11-18(26)15-6-4-5-7-16(15)21)25-12(2)14-9-8-13(20)10-17(14)22/h4-10,12,18,26H,3,11H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 365.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111323674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).