2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

C18H22F2IN3O2 — CID 111051805

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCCOc1cc(C/N=C(\N)Nc2cccc(C)c2)ccc1OC(F)F.I
InChIInChI=1S/C18H21F2N3O2.HI/c1-3-24-16-10-13(7-8-15(16)25-17(19)20)11-22-18(21)23-14-6-4-5-12(2)9-14;/h4-10,17H,3,11H2,1-2H3,(H3,21,22,23);1H
InChIKeyGCPBLCYMSWRGOH-UHFFFAOYSA-N
MW477.29 g/mol
LogP4.54
Rot. Bonds7

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111051805) has the molecular formula C18H22F2IN3O2 and a molecular weight of 477.29 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111051805
Molecular FormulaC18H22F2IN3O2
Molecular Weight477.29 g/mol
Exact Mass477.07
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCCOc1cc(C/N=C(\N)Nc2cccc(C)c2)ccc1OC(F)F.I
InChIInChI=1S/C18H21F2N3O2.HI/c1-3-24-16-10-13(7-8-15(16)25-17(19)20)11-22-18(21)23-14-6-4-5-12(2)9-14;/h4-10,17H,3,11H2,1-2H3,(H3,21,22,23);1H
InChIKeyGCPBLCYMSWRGOH-UHFFFAOYSA-N
XLogP4.54
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
CID 111105561
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111051805) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is CCOc1cc(C/N=C(\N)Nc2cccc(C)c2)ccc1OC(F)F.I.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is GCPBLCYMSWRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2.HI/c1-3-24-16-10-13(7-8-15(16)25-17(19)20)11-22-18(21)23-14-6-4-5-12(2)9-14;/h4-10,17H,3,11H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 477.29 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111051805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).