2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide

C17H16Cl2FIN4 — CID 111821556

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/Cc1cc(C#N)ccc1F)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H15Cl2FN4.HI/c1-10(14-4-3-13(18)7-15(14)19)24-17(22)23-9-12-6-11(8-21)2-5-16(12)20;/h2-7,10H,9H2,1H3,(H3,22,23,24);1H
InChIKeyHIIAGUIPCVRFGN-UHFFFAOYSA-N
MW493.15 g/mol
LogP4.79
Rot. Bonds4

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111821556) has the molecular formula C17H16Cl2FIN4 and a molecular weight of 493.15 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111821556
Molecular FormulaC17H16Cl2FIN4
Molecular Weight493.15 g/mol
Exact Mass491.98
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/Cc1cc(C#N)ccc1F)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H15Cl2FN4.HI/c1-10(14-4-3-13(18)7-15(14)19)24-17(22)23-9-12-6-11(8-21)2-5-16(12)20;/h2-7,10H,9H2,1H3,(H3,22,23,24);1H
InChIKeyHIIAGUIPCVRFGN-UHFFFAOYSA-N
XLogP4.79
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.15
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037915
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
CID 111822946
2-[(5-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide (CID 111821556) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide is CC(N/C(N)=N/Cc1cc(C#N)ccc1F)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HIIAGUIPCVRFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4.HI/c1-10(14-4-3-13(18)7-15(14)19)24-17(22)23-9-12-6-11(8-21)2-5-16(12)20;/h2-7,10H,9H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 493.15 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111821556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).