1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C20H24Cl2FIN4O — CID 111068358

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/Cc1ccc(N2CCOCC2)c(F)c1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C20H23Cl2FN4O.HI/c1-13(16-4-3-15(21)11-17(16)22)26-20(24)25-12-14-2-5-19(18(23)10-14)27-6-8-28-9-7-27;/h2-5,10-11,13H,6-9,12H2,1H3,(H3,24,25,26);1H
InChIKeyKOIUDJXKLRKCCN-UHFFFAOYSA-N
MW553.25 g/mol
LogP4.75
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111068358) has the molecular formula C20H24Cl2FIN4O and a molecular weight of 553.25 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111068358
Molecular FormulaC20H24Cl2FIN4O
Molecular Weight553.25 g/mol
Exact Mass552.04
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/Cc1ccc(N2CCOCC2)c(F)c1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C20H23Cl2FN4O.HI/c1-13(16-4-3-15(21)11-17(16)22)26-20(24)25-12-14-2-5-19(18(23)10-14)27-6-8-28-9-7-27;/h2-5,10-11,13H,6-9,12H2,1H3,(H3,24,25,26);1H
InChIKeyKOIUDJXKLRKCCN-UHFFFAOYSA-N
XLogP4.75
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.25
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}

Analyze 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide 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-dichlorophenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041260
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037915
4-(4-chlorophenyl)-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068344
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111068313
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 111068321
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111068358) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CC(N/C(N)=N/Cc1ccc(N2CCOCC2)c(F)c1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KOIUDJXKLRKCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN4O.HI/c1-13(16-4-3-15(21)11-17(16)22)26-20(24)25-12-14-2-5-19(18(23)10-14)27-6-8-28-9-7-27;/h2-5,10-11,13H,6-9,12H2,1H3,(H3,24,25,26);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 553.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111068358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).