2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C18H22F2IN3O3 — CID 111097988

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2cccc(OCC(F)F)c2)c1.I
InChIInChI=1S/C18H21F2N3O3.HI/c1-24-13-6-7-16(25-2)15(9-13)23-18(21)22-10-12-4-3-5-14(8-12)26-11-17(19)20;/h3-9,17H,10-11H2,1-2H3,(H3,21,22,23);1H
InChIKeyJUOWPHKYMCZOBP-UHFFFAOYSA-N
MW493.29 g/mol
LogP3.89
Rot. Bonds8

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111097988) has the molecular formula C18H22F2IN3O3 and a molecular weight of 493.29 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111097988
Molecular FormulaC18H22F2IN3O3
Molecular Weight493.29 g/mol
Exact Mass493.07
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2cccc(OCC(F)F)c2)c1.I
InChIInChI=1S/C18H21F2N3O3.HI/c1-24-13-6-7-16(25-2)15(9-13)23-18(21)22-10-12-4-3-5-14(8-12)26-11-17(19)20;/h3-9,17H,10-11H2,1-2H3,(H3,21,22,23);1H
InChIKeyJUOWPHKYMCZOBP-UHFFFAOYSA-N
XLogP3.89
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 53.89
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-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111082128
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111082129
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111097978
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111097979
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052429
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
1-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806315
1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050209

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 111097988) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/Cc2cccc(OCC(F)F)c2)c1.I.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is JUOWPHKYMCZOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3.HI/c1-24-13-6-7-16(25-2)15(9-13)23-18(21)22-10-12-4-3-5-14(8-12)26-11-17(19)20;/h3-9,17H,10-11H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 493.29 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111097988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).