1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C23H34FIN4O2 — CID 111875984

IUPAC1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2cccc(F)c2)cc1OC.I
InChIInChI=1S/C23H33FN4O2.HI/c1-5-28(6-2)12-13-30-21-11-10-19(15-22(21)29-4)17-27-23(25-3)26-16-18-8-7-9-20(24)14-18;/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyFPUFOCDTUCESBV-UHFFFAOYSA-N
MW544.45 g/mol
LogP4.04
Rot. Bonds11

About 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111875984) has the molecular formula C23H34FIN4O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111875984
Molecular FormulaC23H34FIN4O2
Molecular Weight544.45 g/mol
Exact Mass544.17
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2cccc(F)c2)cc1OC.I
InChIInChI=1S/C23H33FN4O2.HI/c1-5-28(6-2)12-13-30-21-11-10-19(15-22(21)29-4)17-27-23(25-3)26-16-18-8-7-9-20(24)14-18;/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyFPUFOCDTUCESBV-UHFFFAOYSA-N
XLogP4.04
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 54.04
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 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111876615
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-(cyclopropylmethyl)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111867427
N-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897391
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111200729
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110997867
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200730
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine
CID 111594941
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111875984) is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCOc1ccc(CN/C(=N/C)NCc2cccc(F)c2)cc1OC.I.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FPUFOCDTUCESBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2.HI/c1-5-28(6-2)12-13-30-21-11-10-19(15-22(21)29-4)17-27-23(25-3)26-16-18-8-7-9-20(24)14-18;/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.45 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111875984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).