1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C20H28FIN4 — CID 111853019

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(N(C)C)cc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H27FN4.HI/c1-15-13-17(7-10-19(15)21)14-24-20(22-2)23-12-11-16-5-8-18(9-6-16)25(3)4;/h5-10,13H,11-12,14H2,1-4H3,(H2,22,23,24);1H
InChIKeyJFJQWXALATUDTA-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.73
Rot. Bonds6

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111853019) has the molecular formula C20H28FIN4 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111853019
Molecular FormulaC20H28FIN4
Molecular Weight470.37 g/mol
Exact Mass470.13
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(N(C)C)cc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H27FN4.HI/c1-15-13-17(7-10-19(15)21)14-24-20(22-2)23-12-11-16-5-8-18(9-6-16)25(3)4;/h5-10,13H,11-12,14H2,1-4H3,(H2,22,23,24);1H
InChIKeyJFJQWXALATUDTA-UHFFFAOYSA-N
XLogP3.73
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-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-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170811
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111853742
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266859
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230867
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111828536
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111853019) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(N(C)C)cc1)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JFJQWXALATUDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4.HI/c1-15-13-17(7-10-19(15)21)14-24-20(22-2)23-12-11-16-5-8-18(9-6-16)25(3)4;/h5-10,13H,11-12,14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 470.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111853019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).