2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C17H18FIN4O2 — CID 111803287

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2F)cc1OC.I
InChIInChI=1S/C17H17FN4O2.HI/c1-23-15-6-5-13(8-16(15)24-2)22-17(20)21-10-12-4-3-11(9-19)7-14(12)18;/h3-8H,10H2,1-2H3,(H3,20,21,22);1H
InChIKeyHFJZWQZPJSBDHQ-UHFFFAOYSA-N
MW456.26 g/mol
LogP3.26
Rot. Bonds5

About 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111803287) has the molecular formula C17H18FIN4O2 and a molecular weight of 456.26 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111803287
Molecular FormulaC17H18FIN4O2
Molecular Weight456.26 g/mol
Exact Mass456.05
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2F)cc1OC.I
InChIInChI=1S/C17H17FN4O2.HI/c1-23-15-6-5-13(8-16(15)24-2)22-17(20)21-10-12-4-3-11(9-19)7-14(12)18;/h3-8H,10H2,1-2H3,(H3,20,21,22);1H
InChIKeyHFJZWQZPJSBDHQ-UHFFFAOYSA-N
XLogP3.26
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)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

2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111803255
2-[(5-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821560
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111821545
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111803287) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2F)cc1OC.I.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is HFJZWQZPJSBDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2.HI/c1-23-15-6-5-13(8-16(15)24-2)22-17(20)21-10-12-4-3-11(9-19)7-14(12)18;/h3-8H,10H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 456.26 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111803287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).