2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C18H28F3IN4O — CID 111060264

IUPAC2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC1CCCN(CCCC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-14-5-4-12-25(13-14)11-3-2-10-23-17(22)24-15-6-8-16(9-7-15)26-18(19,20)21;/h6-9,14H,2-5,10-13H2,1H3,(H3,22,23,24);1H
InChIKeyGFGRXYNSFVOLAP-UHFFFAOYSA-N
MW500.35 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111060264) has the molecular formula C18H28F3IN4O and a molecular weight of 500.35 g/mol. Its IUPAC name is 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111060264
Molecular FormulaC18H28F3IN4O
Molecular Weight500.35 g/mol
Exact Mass500.13
IUPAC Name2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC1CCCN(CCCC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-14-5-4-12-25(13-14)11-3-2-10-23-17(22)24-15-6-8-16(9-7-15)26-18(19,20)21;/h6-9,14H,2-5,10-13H2,1H3,(H3,22,23,24);1H
InChIKeyGFGRXYNSFVOLAP-UHFFFAOYSA-N
XLogP4.44
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056937
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817871
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111060264) is 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC1CCCN(CCCC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1.I.
What is the InChIKey of 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is GFGRXYNSFVOLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O.HI/c1-14-5-4-12-25(13-14)11-3-2-10-23-17(22)24-15-6-8-16(9-7-15)26-18(19,20)21;/h6-9,14H,2-5,10-13H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111060264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).