1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide

C18H32FIN4O — CID 111944454

IUPAC1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C18H31FN4O.HI/c1-4-24-15-8-7-12-21-18(20-2)22-13-9-14-23(3)17-11-6-5-10-16(17)19;/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyMWBVBOOXUCQGAZ-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.25
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111944454) has the molecular formula C18H32FIN4O and a molecular weight of 466.38 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111944454
Molecular FormulaC18H32FIN4O
Molecular Weight466.38 g/mol
Exact Mass466.16
IUPAC Name1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C18H31FN4O.HI/c1-4-24-15-8-7-12-21-18(20-2)22-13-9-14-23(3)17-11-6-5-10-16(17)19;/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyMWBVBOOXUCQGAZ-UHFFFAOYSA-N
XLogP3.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-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-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629050
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646937
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-(2-ethoxyethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 111894995
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258984
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide (CID 111944454) is 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCN(C)c1ccccc1F.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is MWBVBOOXUCQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O.HI/c1-4-24-15-8-7-12-21-18(20-2)22-13-9-14-23(3)17-11-6-5-10-16(17)19;/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide?
1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 466.38 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111944454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).