1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C18H22F2IN3O — CID 111834918

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(F)c(F)c1)NCCc1ccccc1.I
InChIInChI=1S/C18H21F2N3O.HI/c1-21-18(22-10-9-14-5-3-2-4-6-14)23-11-12-24-15-7-8-16(19)17(20)13-15;/h2-8,13H,9-12H2,1H3,(H2,21,22,23);1H
InChIKeyCWNZOTSSUKPFNQ-UHFFFAOYSA-N
MW461.29 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111834918) has the molecular formula C18H22F2IN3O and a molecular weight of 461.29 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111834918
Molecular FormulaC18H22F2IN3O
Molecular Weight461.29 g/mol
Exact Mass461.08
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(F)c(F)c1)NCCc1ccccc1.I
InChIInChI=1S/C18H21F2N3O.HI/c1-21-18(22-10-9-14-5-3-2-4-6-14)23-11-12-24-15-7-8-16(19)17(20)13-15;/h2-8,13H,9-12H2,1H3,(H2,21,22,23);1H
InChIKeyCWNZOTSSUKPFNQ-UHFFFAOYSA-N
XLogP3.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-difluorophenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111107606
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111834440
1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792786
1-[2-(3,4-difluorophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836767
N-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111965030
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111005608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111834918) is 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCCOc1ccc(F)c(F)c1)NCCc1ccccc1.I.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is CWNZOTSSUKPFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O.HI/c1-21-18(22-10-9-14-5-3-2-4-6-14)23-11-12-24-15-7-8-16(19)17(20)13-15;/h2-8,13H,9-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 461.29 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111834918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).