2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C18H22F2IN3O2 — CID 111819739

IUPAC2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c(OC(F)F)c1.I
InChIInChI=1S/C18H21F2N3O2.HI/c1-11-6-12(2)8-14(7-11)23-18(21)22-10-13-4-5-15(24-3)9-16(13)25-17(19)20;/h4-9,17H,10H2,1-3H3,(H3,21,22,23);1H
InChIKeyQIHXEMPPZNOJRE-UHFFFAOYSA-N
MW477.29 g/mol
LogP4.46
Rot. Bonds6

About 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111819739) has the molecular formula C18H22F2IN3O2 and a molecular weight of 477.29 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111819739
Molecular FormulaC18H22F2IN3O2
Molecular Weight477.29 g/mol
Exact Mass477.07
IUPAC Name2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c(OC(F)F)c1.I
InChIInChI=1S/C18H21F2N3O2.HI/c1-11-6-12(2)8-14(7-11)23-18(21)22-10-13-4-5-15(24-3)9-16(13)25-17(19)20;/h4-9,17H,10H2,1-3H3,(H3,21,22,23);1H
InChIKeyQIHXEMPPZNOJRE-UHFFFAOYSA-N
XLogP4.46
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 54.46
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

2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111819740
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111758072
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
1-(3,5-dimethylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806552

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111819739) is 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c(OC(F)F)c1.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is QIHXEMPPZNOJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2.HI/c1-11-6-12(2)8-14(7-11)23-18(21)22-10-13-4-5-15(24-3)9-16(13)25-17(19)20;/h4-9,17H,10H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 477.29 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111819739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).