2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

C18H22F2IN3O — CID 111097978

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cccc(OCC(F)F)c2)cc1.I
InChIInChI=1S/C18H21F2N3O.HI/c1-2-13-6-8-15(9-7-13)23-18(21)22-11-14-4-3-5-16(10-14)24-12-17(19)20;/h3-10,17H,2,11-12H2,1H3,(H3,21,22,23);1H
InChIKeyBGGARPYHDOIEQK-UHFFFAOYSA-N
MW461.29 g/mol
LogP4.44
Rot. Bonds7

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 111097978) has the molecular formula C18H22F2IN3O and a molecular weight of 461.29 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID111097978
Molecular FormulaC18H22F2IN3O
Molecular Weight461.29 g/mol
Exact Mass461.08
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cccc(OCC(F)F)c2)cc1.I
InChIInChI=1S/C18H21F2N3O.HI/c1-2-13-6-8-15(9-7-13)23-18(21)22-11-14-4-3-5-16(10-14)24-12-17(19)20;/h3-10,17H,2,11-12H2,1H3,(H3,21,22,23);1H
InChIKeyBGGARPYHDOIEQK-UHFFFAOYSA-N
XLogP4.44
TPSA59.64 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 ≤ 54.44
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'}

Analyze 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111097979
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111097988
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048065
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111061365
ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111097990
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 111097978) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2cccc(OCC(F)F)c2)cc1.I.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is BGGARPYHDOIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O.HI/c1-2-13-6-8-15(9-7-13)23-18(21)22-11-14-4-3-5-16(10-14)24-12-17(19)20;/h3-10,17H,2,11-12H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 461.29 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111097978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).