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

C16H27FIN3 — CID 111179684

IUPAC1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(C)(C)c1ccc(F)cc1.I
InChIInChI=1S/C16H26FN3.HI/c1-12(2)10-19-15(18-5)20-11-16(3,4)13-6-8-14(17)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyQGOLVIMACOORBX-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.54
Rot. Bonds5

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

1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179684) has the molecular formula C16H27FIN3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179684
Molecular FormulaC16H27FIN3
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(C)(C)c1ccc(F)cc1.I
InChIInChI=1S/C16H26FN3.HI/c1-12(2)10-19-15(18-5)20-11-16(3,4)13-6-8-14(17)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyQGOLVIMACOORBX-UHFFFAOYSA-N
XLogP3.54
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.54
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-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180040
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111125676
1-cyclopentyl-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 110992281
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016029
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109464919
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
CID 111544662
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678088
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179684) is 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)C)NCC(C)(C)c1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is QGOLVIMACOORBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3.HI/c1-12(2)10-19-15(18-5)20-11-16(3,4)13-6-8-14(17)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 407.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).