1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

C21H28F2IN3O2 — CID 111948122

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C21H27F2N3O2.HI/c1-21(2,16-8-6-5-7-9-16)14-26-20(24-3)25-13-15-10-11-17(27-4)18(12-15)28-19(22)23;/h5-12,19H,13-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyVFSKKUCQDVYTSS-UHFFFAOYSA-N
MW519.37 g/mol
LogP4.56
Rot. Bonds8

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111948122) has the molecular formula C21H28F2IN3O2 and a molecular weight of 519.37 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111948122
Molecular FormulaC21H28F2IN3O2
Molecular Weight519.37 g/mol
Exact Mass519.12
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C21H27F2N3O2.HI/c1-21(2,16-8-6-5-7-9-16)14-26-20(24-3)25-13-15-10-11-17(27-4)18(12-15)28-19(22)23;/h5-12,19H,13-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyVFSKKUCQDVYTSS-UHFFFAOYSA-N
XLogP4.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 54.56
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967818
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111948668
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394848

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (CID 111948122) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is VFSKKUCQDVYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2.HI/c1-21(2,16-8-6-5-7-9-16)14-26-20(24-3)25-13-15-10-11-17(27-4)18(12-15)28-19(22)23;/h5-12,19H,13-14H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 519.37 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111948122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).