1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C18H22F2IN3O — CID 111903470

IUPAC1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H21F2N3O.HI/c1-21-18(23-11-15-9-16(19)6-7-17(15)20)22-10-13-4-3-5-14(8-13)12-24-2;/h3-9H,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZFILRWISCIKJMM-UHFFFAOYSA-N
MW461.29 g/mol
LogP3.59
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111903470) has the molecular formula C18H22F2IN3O and a molecular weight of 461.29 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111903470
Molecular FormulaC18H22F2IN3O
Molecular Weight461.29 g/mol
Exact Mass461.08
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H21F2N3O.HI/c1-21-18(23-11-15-9-16(19)6-7-17(15)20)22-10-13-4-3-5-14(8-13)12-24-2;/h3-9H,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZFILRWISCIKJMM-UHFFFAOYSA-N
XLogP3.59
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.59
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-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111902882
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
1-[(2,5-difluorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903242
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848309
1-[(2,5-difluorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111902346
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111902180
methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111902120
1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111781546

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111903470) is 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(COC)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZFILRWISCIKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O.HI/c1-21-18(23-11-15-9-16(19)6-7-17(15)20)22-10-13-4-3-5-14(8-13)12-24-2;/h3-9H,10-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 461.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111903470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).