2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C18H20F2IN3O2 — CID 111815333

IUPAC2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC2c2c(F)cccc2F)cc1OC.I
InChIInChI=1S/C18H19F2N3O2.HI/c1-24-15-7-6-10(8-16(15)25-2)22-18(21)23-14-9-11(14)17-12(19)4-3-5-13(17)20;/h3-8,11,14H,9H2,1-2H3,(H3,21,22,23);1H
InChIKeyJYOTWMLQVBIGTA-UHFFFAOYSA-N
MW475.28 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111815333) has the molecular formula C18H20F2IN3O2 and a molecular weight of 475.28 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111815333
Molecular FormulaC18H20F2IN3O2
Molecular Weight475.28 g/mol
Exact Mass475.06
IUPAC Name2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC2c2c(F)cccc2F)cc1OC.I
InChIInChI=1S/C18H19F2N3O2.HI/c1-24-15-7-6-10(8-16(15)25-2)22-18(21)23-14-9-11(14)17-12(19)4-3-5-13(17)20;/h3-8,11,14H,9H2,1-2H3,(H3,21,22,23);1H
InChIKeyJYOTWMLQVBIGTA-UHFFFAOYSA-N
XLogP3.88
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.88
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-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
1-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 119148151
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818759
1-(2,5-diethoxyphenyl)-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine
CID 111815388
1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111815381
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746
2-[3-(3,5-difluorophenyl)cyclobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 120671766
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine
CID 119146747

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111815333) is 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/C2CC2c2c(F)cccc2F)cc1OC.I.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is JYOTWMLQVBIGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2.HI/c1-24-15-7-6-10(8-16(15)25-2)22-18(21)23-14-9-11(14)17-12(19)4-3-5-13(17)20;/h3-8,11,14H,9H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 475.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111815333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).