2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C18H20ClFIN3O — CID 120679887

IUPAC2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/C2CC(c3ccc(F)c(Cl)c3)C2)c1.I
InChIInChI=1S/C18H19ClFN3O.HI/c1-24-15-4-2-3-13(10-15)22-18(21)23-14-7-12(8-14)11-5-6-17(20)16(19)9-11;/h2-6,9-10,12,14H,7-8H2,1H3,(H3,21,22,23);1H
InChIKeySCOKBVUNUQBRFJ-UHFFFAOYSA-N
MW475.73 g/mol
LogP4.78
Rot. Bonds4

About 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 120679887) has the molecular formula C18H20ClFIN3O and a molecular weight of 475.73 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID120679887
Molecular FormulaC18H20ClFIN3O
Molecular Weight475.73 g/mol
Exact Mass475.03
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/C2CC(c3ccc(F)c(Cl)c3)C2)c1.I
InChIInChI=1S/C18H19ClFN3O.HI/c1-24-15-4-2-3-13(10-15)22-18(21)23-14-7-12(8-14)11-5-6-17(20)16(19)9-11;/h2-6,9-10,12,14H,7-8H2,1H3,(H3,21,22,23);1H
InChIKeySCOKBVUNUQBRFJ-UHFFFAOYSA-N
XLogP4.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.73
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(3-bromo-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine
CID 120666120
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120679877
1-(3-chloro-4-methoxyphenyl)-2-[3-(2-fluorophenyl)cyclobutyl]guanidine
CID 120671586
2-[3-(3,5-difluorophenyl)cyclobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 120671766
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
CID 120662544
2-[3-(2-chlorophenyl)cyclobutyl]-1-(4-methoxyphenyl)guanidine
CID 122096693
2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120762834
2-[4-(3-fluoro-2-methyl-4-pyridinyl)cyclohexyl]-1-(3-methoxyphenyl)guanidine
CID 139338280
1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide
CID 120762824
1-(3-methoxyphenyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111810616
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 120679887) is 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/C2CC(c3ccc(F)c(Cl)c3)C2)c1.I.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is SCOKBVUNUQBRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O.HI/c1-24-15-4-2-3-13(10-15)22-18(21)23-14-7-12(8-14)11-5-6-17(20)16(19)9-11;/h2-6,9-10,12,14H,7-8H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 475.73 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 120679887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).