2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H24F3IN4O — CID 111055118

IUPAC2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-13(23-9-3-4-10-23)11-21-15(20)22-12-5-7-14(8-6-12)24-16(17,18)19;/h5-8,13H,2-4,9-11H2,1H3,(H3,20,21,22);1H
InChIKeyUIYKGDBDUUSTBF-UHFFFAOYSA-N
MW472.29 g/mol
LogP3.80
Rot. Bonds6

About 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111055118) has the molecular formula C16H24F3IN4O and a molecular weight of 472.29 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111055118
Molecular FormulaC16H24F3IN4O
Molecular Weight472.29 g/mol
Exact Mass472.09
IUPAC Name2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-13(23-9-3-4-10-23)11-21-15(20)22-12-5-7-14(8-6-12)24-16(17,18)19;/h5-8,13H,2-4,9-11H2,1H3,(H3,20,21,22);1H
InChIKeyUIYKGDBDUUSTBF-UHFFFAOYSA-N
XLogP3.80
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.80
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-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111056062
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111028998
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111030435
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055120
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055123
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086037
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055135
1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055095

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111055118) is 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1.I.
What is the InChIKey of 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is UIYKGDBDUUSTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O.HI/c1-2-13(23-9-3-4-10-23)11-21-15(20)22-12-5-7-14(8-6-12)24-16(17,18)19;/h5-8,13H,2-4,9-11H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 472.29 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111055118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).