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

C19H24F2IN3O — CID 111342496

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC(F)F)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-14(16-8-4-3-5-9-16)12-23-19(22-2)24-13-15-7-6-10-17(11-15)25-18(20)21;/h3-11,14,18H,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyKJTKRMVXXWCYIY-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.37
Rot. Bonds7

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

1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342496) has the molecular formula C19H24F2IN3O and a molecular weight of 475.32 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342496
Molecular FormulaC19H24F2IN3O
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC(F)F)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-14(16-8-4-3-5-9-16)12-23-19(22-2)24-13-15-7-6-10-17(11-15)25-18(20)21;/h3-11,14,18H,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyKJTKRMVXXWCYIY-UHFFFAOYSA-N
XLogP4.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.37
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-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875934
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199745
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342226
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291994
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259508
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691933
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312449
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111342496) is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(OC(F)F)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is KJTKRMVXXWCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O.HI/c1-14(16-8-4-3-5-9-16)12-23-19(22-2)24-13-15-7-6-10-17(11-15)25-18(20)21;/h3-11,14,18H,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 475.32 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).