1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

C17H27FIN3O3S — CID 111794968

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(S(C)(=O)=O)CCOCC1.I
InChIInChI=1S/C17H26FN3O3S.HI/c1-3-19-16(20-12-14-6-4-5-7-15(14)18)21-13-17(25(2,22)23)8-10-24-11-9-17;/h4-7H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYLZHRQLVVTXAFC-UHFFFAOYSA-N
MW499.39 g/mol
LogP2.09
Rot. Bonds6

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111794968) has the molecular formula C17H27FIN3O3S and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111794968
Molecular FormulaC17H27FIN3O3S
Molecular Weight499.39 g/mol
Exact Mass499.08
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(S(C)(=O)=O)CCOCC1.I
InChIInChI=1S/C17H26FN3O3S.HI/c1-3-19-16(20-12-14-6-4-5-7-15(14)18)21-13-17(25(2,22)23)8-10-24-11-9-17;/h4-7H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYLZHRQLVVTXAFC-UHFFFAOYSA-N
XLogP2.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 52.09
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-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-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-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111783643
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829826
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111796711
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111266157
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783637
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111794968) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC1(S(C)(=O)=O)CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YLZHRQLVVTXAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3S.HI/c1-3-19-16(20-12-14-6-4-5-7-15(14)18)21-13-17(25(2,22)23)8-10-24-11-9-17;/h4-7H,3,8-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111794968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).