2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H21F3IN5O — CID 111817871

IUPAC2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCc1nccn1CCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C16H20F3N5O.HI/c1-12-21-9-11-24(12)10-3-2-8-22-15(20)23-13-4-6-14(7-5-13)25-16(17,18)19;/h4-7,9,11H,2-3,8,10H2,1H3,(H3,20,22,23);1H
InChIKeyMNJGFEHUDOROLG-UHFFFAOYSA-N
MW483.28 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111817871) has the molecular formula C16H21F3IN5O and a molecular weight of 483.28 g/mol. Its IUPAC name is 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111817871
Molecular FormulaC16H21F3IN5O
Molecular Weight483.28 g/mol
Exact Mass483.07
IUPAC Name2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCc1nccn1CCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C16H20F3N5O.HI/c1-12-21-9-11-24(12)10-3-2-8-22-15(20)23-13-4-6-14(7-5-13)25-16(17,18)19;/h4-7,9,11H,2-3,8,10H2,1H3,(H3,20,22,23);1H
InChIKeyMNJGFEHUDOROLG-UHFFFAOYSA-N
XLogP3.92
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethyl]guanidine
CID 119120889
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111052924
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
1-(2-methoxyphenyl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111817888
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
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-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111817871) is 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is Cc1nccn1CCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is MNJGFEHUDOROLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.HI/c1-12-21-9-11-24(12)10-3-2-8-22-15(20)23-13-4-6-14(7-5-13)25-16(17,18)19;/h4-7,9,11H,2-3,8,10H2,1H3,(H3,20,22,23);1H.
What are the key properties of 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 483.28 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111817871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).