1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide

C18H22F2IN3O2 — CID 111492861

IUPAC1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C18H21F2N3O2.HI/c1-21-18(22-11-13-6-4-3-5-7-13)23-12-14-8-9-15(24-2)10-16(14)25-17(19)20;/h3-10,17H,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyQZASPZVPWOONGD-UHFFFAOYSA-N
MW477.29 g/mol
LogP3.78
Rot. Bonds7

About 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111492861) has the molecular formula C18H22F2IN3O2 and a molecular weight of 477.29 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111492861
Molecular FormulaC18H22F2IN3O2
Molecular Weight477.29 g/mol
Exact Mass477.07
IUPAC Name1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OC)cc1OC(F)F.I
InChIInChI=1S/C18H21F2N3O2.HI/c1-21-18(22-11-13-6-4-3-5-7-13)23-12-14-8-9-15(24-2)10-16(14)25-17(19)20;/h3-10,17H,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyQZASPZVPWOONGD-UHFFFAOYSA-N
XLogP3.78
TPSA54.88 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 ≤ 53.78
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

1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500660
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111988816
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111878822
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111880054
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250598

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide (CID 111492861) is 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1ccc(OC)cc1OC(F)F.I.
What is the InChIKey of 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QZASPZVPWOONGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2.HI/c1-21-18(22-11-13-6-4-3-5-7-13)23-12-14-8-9-15(24-2)10-16(14)25-17(19)20;/h3-10,17H,11-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 477.29 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111492861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).