1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide

C18H23FIN3O — CID 111875798

IUPAC1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(F)c1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C18H22FN3O.HI/c1-20-18(21-12-14-7-6-10-16(19)11-14)22-13-17(23-2)15-8-4-3-5-9-15;/h3-11,17H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyJSLGGUWDVHRKLI-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.50
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111875798) has the molecular formula C18H23FIN3O and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
PubChem CID111875798
Molecular FormulaC18H23FIN3O
Molecular Weight443.30 g/mol
Exact Mass443.09
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(F)c1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C18H22FN3O.HI/c1-20-18(21-12-14-7-6-10-16(19)11-14)22-13-17(23-2)15-8-4-3-5-9-15;/h3-11,17H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyJSLGGUWDVHRKLI-UHFFFAOYSA-N
XLogP3.50
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111395838
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713853
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)guanidine
CID 111875811
1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111131544
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870888
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
1-[(3-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111876220
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870889

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide (CID 111875798) is 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(F)c1)NCC(OC)c1ccccc1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is JSLGGUWDVHRKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.HI/c1-20-18(21-12-14-7-6-10-16(19)11-14)22-13-17(23-2)15-8-4-3-5-9-15;/h3-11,17H,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 443.30 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111875798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).