2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C16H17ClF2IN3O2 — CID 111758072

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cc(Cl)ccc2OC(F)F)c1.I
InChIInChI=1S/C16H16ClF2N3O2.HI/c1-23-13-4-2-3-12(8-13)22-16(20)21-9-10-7-11(17)5-6-14(10)24-15(18)19;/h2-8,15H,9H2,1H3,(H3,20,21,22);1H
InChIKeyJNPYXMZXXAJDJZ-UHFFFAOYSA-N
MW483.68 g/mol
LogP4.49
Rot. Bonds6

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111758072) has the molecular formula C16H17ClF2IN3O2 and a molecular weight of 483.68 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111758072
Molecular FormulaC16H17ClF2IN3O2
Molecular Weight483.68 g/mol
Exact Mass483.00
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cc(Cl)ccc2OC(F)F)c1.I
InChIInChI=1S/C16H16ClF2N3O2.HI/c1-23-13-4-2-3-12(8-13)22-16(20)21-9-10-7-11(17)5-6-14(10)24-15(18)19;/h2-8,15H,9H2,1H3,(H3,20,21,22);1H
InChIKeyJNPYXMZXXAJDJZ-UHFFFAOYSA-N
XLogP4.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.49
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
CID 111758075
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111819739
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111819740
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111806754

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111758072) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2cc(Cl)ccc2OC(F)F)c1.I.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is JNPYXMZXXAJDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O2.HI/c1-23-13-4-2-3-12(8-13)22-16(20)21-9-10-7-11(17)5-6-14(10)24-15(18)19;/h2-8,15H,9H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 483.68 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111758072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).