1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H25FIN5O — CID 111681725

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C17H24FN5O.HI/c1-4-19-17(21-10-14-11-22-23(3)12-14)20-9-13(2)24-16-7-5-6-15(18)8-16;/h5-8,11-13H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyMLUSBIQDKMZWFC-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.70
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111681725) has the molecular formula C17H25FIN5O and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111681725
Molecular FormulaC17H25FIN5O
Molecular Weight461.32 g/mol
Exact Mass461.11
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C17H24FN5O.HI/c1-4-19-17(21-10-14-11-22-23(3)12-14)20-9-13(2)24-16-7-5-6-15(18)8-16;/h5-8,11-13H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyMLUSBIQDKMZWFC-UHFFFAOYSA-N
XLogP2.70
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.70
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-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-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-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551547
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111686902
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464525
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111503486
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111681720
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111681725) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is MLUSBIQDKMZWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O.HI/c1-4-19-17(21-10-14-11-22-23(3)12-14)20-9-13(2)24-16-7-5-6-15(18)8-16;/h5-8,11-13H,4,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111681725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).