1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide

C16H25FIN3O — CID 120762824

IUPAC1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide
SMILESCOc1ccc(C2CC(/N=C(\N)NC(C)(C)C)C2)cc1F.I
InChIInChI=1S/C16H24FN3O.HI/c1-16(2,3)20-15(18)19-12-7-11(8-12)10-5-6-14(21-4)13(17)9-10;/h5-6,9,11-12H,7-8H2,1-4H3,(H3,18,19,20);1H
InChIKeyKUMHIWJSURKNDD-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.40
Rot. Bonds3

About 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide

1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide (PubChem CID 120762824) has the molecular formula C16H25FIN3O and a molecular weight of 421.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide
PubChem CID120762824
Molecular FormulaC16H25FIN3O
Molecular Weight421.30 g/mol
Exact Mass421.10
IUPAC Name1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide
SMILESCOc1ccc(C2CC(/N=C(\N)NC(C)(C)C)C2)cc1F.I
InChIInChI=1S/C16H24FN3O.HI/c1-16(2,3)20-15(18)19-12-7-11(8-12)10-5-6-14(21-4)13(17)9-10;/h5-6,9,11-12H,7-8H2,1-4H3,(H3,18,19,20);1H
InChIKeyKUMHIWJSURKNDD-UHFFFAOYSA-N
XLogP3.40
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.40
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-fluoro-4-methoxyphenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120762834
N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]morpholine-4-carboximidamide;hydroiodide
CID 120762832
N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120762820
N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]morpholine-4-carboximidamide
CID 120762833
2-[3-(3,5-difluorophenyl)cyclobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 120671766
2-(cyclobutylmethyl)-1-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine
CID 120762813
N-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]oxirane-2-carboxamide
CID 154879757
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120679887
2-[3-(3-bromo-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine
CID 120666120
3-(3-fluoro-4-methoxyphenyl)azetidine
CID 82280860
1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
CID 120606076
3-(3-fluoro-4-methoxyphenyl)cyclohexan-1-ol
CID 64516764

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide (CID 120762824) is 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide is COc1ccc(C2CC(/N=C(\N)NC(C)(C)C)C2)cc1F.I.
What is the InChIKey of 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide?
The InChIKey is KUMHIWJSURKNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O.HI/c1-16(2,3)20-15(18)19-12-7-11(8-12)10-5-6-14(21-4)13(17)9-10;/h5-6,9,11-12H,7-8H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide?
1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide has a molecular weight of 421.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide is sourced from PubChem (CID 120762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).