1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C14H22ClFIN3O — CID 111578093

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCc1ccc(F)cc1Cl.I
InChIInChI=1S/C14H21ClFN3O.HI/c1-3-20-9-8-19-14(17-2)18-7-6-11-4-5-12(16)10-13(11)15;/h4-5,10H,3,6-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyHYBDDJYTWISHLI-UHFFFAOYSA-N
MW429.71 g/mol
LogP2.84
Rot. Bonds7

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111578093) has the molecular formula C14H22ClFIN3O and a molecular weight of 429.71 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111578093
Molecular FormulaC14H22ClFIN3O
Molecular Weight429.71 g/mol
Exact Mass429.05
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCc1ccc(F)cc1Cl.I
InChIInChI=1S/C14H21ClFN3O.HI/c1-3-20-9-8-19-14(17-2)18-7-6-11-4-5-12(16)10-13(11)15;/h4-5,10H,3,6-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyHYBDDJYTWISHLI-UHFFFAOYSA-N
XLogP2.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;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-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111897065
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111578027
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111578000
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111787442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111578093) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCCc1ccc(F)cc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is HYBDDJYTWISHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O.HI/c1-3-20-9-8-19-14(17-2)18-7-6-11-4-5-12(16)10-13(11)15;/h4-5,10H,3,6-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 429.71 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111578093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).