1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

C16H23FIN5O — CID 111681765

IUPAC1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5O.HI/c1-13(23-15-5-3-4-14(17)10-15)11-21-16(18-2)20-7-9-22-8-6-19-12-22;/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H2,18,20,21);1H
InChIKeyZLVLEVDKCJFIOS-UHFFFAOYSA-N
MW447.30 g/mol
LogP2.27
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111681765) has the molecular formula C16H23FIN5O and a molecular weight of 447.30 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
PubChem CID111681765
Molecular FormulaC16H23FIN5O
Molecular Weight447.30 g/mol
Exact Mass447.09
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5O.HI/c1-13(23-15-5-3-4-14(17)10-15)11-21-16(18-2)20-7-9-22-8-6-19-12-22;/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H2,18,20,21);1H
InChIKeyZLVLEVDKCJFIOS-UHFFFAOYSA-N
XLogP2.27
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 52.27
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'}

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Related Compounds

1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111678546
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111681813
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111681476
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681903
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (CID 111681765) is 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCn1ccnc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZLVLEVDKCJFIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O.HI/c1-13(23-15-5-3-4-14(17)10-15)11-21-16(18-2)20-7-9-22-8-6-19-12-22;/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 447.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111681765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).