1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C16H24FIN6O2 — CID 111990832

IUPAC1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC(O)COc1ccc(F)cc1.I
InChIInChI=1S/C16H23FN6O2.HI/c1-3-18-16(20-9-15-21-11-22-23(15)2)19-8-13(24)10-25-14-6-4-12(17)5-7-14;/h4-7,11,13,24H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyISTQPPXNGIBRGQ-UHFFFAOYSA-N
MW478.31 g/mol
LogP1.07
Rot. Bonds8

About 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111990832) has the molecular formula C16H24FIN6O2 and a molecular weight of 478.31 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111990832
Molecular FormulaC16H24FIN6O2
Molecular Weight478.31 g/mol
Exact Mass478.10
IUPAC Name1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC(O)COc1ccc(F)cc1.I
InChIInChI=1S/C16H23FN6O2.HI/c1-3-18-16(20-9-15-21-11-22-23(15)2)19-8-13(24)10-25-14-6-4-12(17)5-7-14;/h4-7,11,13,24H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyISTQPPXNGIBRGQ-UHFFFAOYSA-N
XLogP1.07
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]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

1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245328
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111988802
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111986877
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988803
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708336
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374074
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707050
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707581
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706291
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111706809

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111990832) is 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCC(O)COc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ISTQPPXNGIBRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN6O2.HI/c1-3-18-16(20-9-15-21-11-22-23(15)2)19-8-13(24)10-25-14-6-4-12(17)5-7-14;/h4-7,11,13,24H,3,8-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.31 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111990832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).