2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C17H27FIN3 — CID 111091549

IUPAC2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1(c2ccc(F)cc2)CCC1.I
InChIInChI=1S/C17H26FN3.HI/c1-13(2)8-11-20-16(19)21-12-17(9-3-10-17)14-4-6-15(18)7-5-14;/h4-7,13H,3,8-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyXLGOLICUQWXZFX-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.82
Rot. Bonds6

About 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111091549) has the molecular formula C17H27FIN3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111091549
Molecular FormulaC17H27FIN3
Molecular Weight419.33 g/mol
Exact Mass419.12
IUPAC Name2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1(c2ccc(F)cc2)CCC1.I
InChIInChI=1S/C17H26FN3.HI/c1-13(2)8-11-20-16(19)21-12-17(9-3-10-17)14-4-6-15(18)7-5-14;/h4-7,13H,3,8-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyXLGOLICUQWXZFX-UHFFFAOYSA-N
XLogP3.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-(cyclobutylmethyl)-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091583
2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine
CID 110017986
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111098220
2-[(1-hydroxycyclopentyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111088614
1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111807719
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126844
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111091599
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714
2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-propylguanidine
CID 111081352
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111091549) is 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CC1(c2ccc(F)cc2)CCC1.I.
What is the InChIKey of 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is XLGOLICUQWXZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3.HI/c1-13(2)8-11-20-16(19)21-12-17(9-3-10-17)14-4-6-15(18)7-5-14;/h4-7,13H,3,8-12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 419.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111091549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).