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

C20H26F2IN3O2 — CID 111245472

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C20H25F2N3O2.HI/c1-14-4-6-16(7-5-14)13-25-20(23-2)24-11-10-15-8-9-17(26-3)18(12-15)27-19(21)22;/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyNJGKUWZJOWIGFA-UHFFFAOYSA-N
MW505.35 g/mol
LogP4.13
Rot. Bonds8

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

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245472) has the molecular formula C20H26F2IN3O2 and a molecular weight of 505.35 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245472
Molecular FormulaC20H26F2IN3O2
Molecular Weight505.35 g/mol
Exact Mass505.10
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C20H25F2N3O2.HI/c1-14-4-6-16(7-5-14)13-25-20(23-2)24-11-10-15-8-9-17(26-3)18(12-15)27-19(21)22;/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyNJGKUWZJOWIGFA-UHFFFAOYSA-N
XLogP4.13
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.13
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-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394848
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393530
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897928
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125593
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002153
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951331
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111245472) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NJGKUWZJOWIGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2.HI/c1-14-4-6-16(7-5-14)13-25-20(23-2)24-11-10-15-8-9-17(26-3)18(12-15)27-19(21)22;/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 505.35 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).