2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H24F3IN4O — CID 111057011

IUPAC2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCN1CCCCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N4O.HI/c17-16(18,19)24-14-7-5-13(6-8-14)22-15(20)21-9-12-23-10-3-1-2-4-11-23;/h5-8H,1-4,9-12H2,(H3,20,21,22);1H
InChIKeyYNRZXEGZKPECQI-UHFFFAOYSA-N
MW472.29 g/mol
LogP3.81
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111057011) has the molecular formula C16H24F3IN4O and a molecular weight of 472.29 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111057011
Molecular FormulaC16H24F3IN4O
Molecular Weight472.29 g/mol
Exact Mass472.09
IUPAC Name2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCN1CCCCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N4O.HI/c17-16(18,19)24-14-7-5-13(6-8-14)22-15(20)21-9-12-23-10-3-1-2-4-11-23;/h5-8H,1-4,9-12H2,(H3,20,21,22);1H
InChIKeyYNRZXEGZKPECQI-UHFFFAOYSA-N
XLogP3.81
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.81
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-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111060264
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111057011) is 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CCN1CCCCCC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is YNRZXEGZKPECQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O.HI/c17-16(18,19)24-14-7-5-13(6-8-14)22-15(20)21-9-12-23-10-3-1-2-4-11-23;/h5-8H,1-4,9-12H2,(H3,20,21,22);1H.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 472.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111057011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).