1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C18H22F2IN3O — CID 111135344

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H21F2N3O.HI/c1-21-18(22-12-11-14-7-3-2-4-8-14)23-13-15-9-5-6-10-16(15)24-17(19)20;/h2-10,17H,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyGTRXEJWAJKEFFC-UHFFFAOYSA-N
MW461.29 g/mol
LogP3.81
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135344) has the molecular formula C18H22F2IN3O and a molecular weight of 461.29 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111135344
Molecular FormulaC18H22F2IN3O
Molecular Weight461.29 g/mol
Exact Mass461.08
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H21F2N3O.HI/c1-21-18(22-12-11-14-7-3-2-4-8-14)23-13-15-9-5-6-10-16(15)24-17(19)20;/h2-10,17H,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyGTRXEJWAJKEFFC-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111865989
N-[4-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111865032
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111865264
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866383
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111866444
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135344) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is GTRXEJWAJKEFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O.HI/c1-21-18(22-12-11-14-7-3-2-4-8-14)23-13-15-9-5-6-10-16(15)24-17(19)20;/h2-10,17H,11-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 461.29 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).