2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C17H25F3N4O — CID 111086037

IUPAC2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC1CCN(C(C)C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H25F3N4O/c1-12-7-9-24(10-8-12)13(2)11-22-16(21)23-14-3-5-15(6-4-14)25-17(18,19)20/h3-6,12-13H,7-11H2,1-2H3,(H3,21,22,23)
InChIKeyWMTBWJZZWSQAKE-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111086037) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111086037
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC1CCN(C(C)C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H25F3N4O/c1-12-7-9-24(10-8-12)13(2)11-22-16(21)23-14-3-5-15(6-4-14)25-17(18,19)20/h3-6,12-13H,7-11H2,1-2H3,(H3,21,22,23)
InChIKeyWMTBWJZZWSQAKE-UHFFFAOYSA-N
XLogP3.43
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.43
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'}

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Related Compounds

2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111056062
1-(4-methylphenyl)-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111086030
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
1-(3-ethylphenyl)-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111086038
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111086053
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111028998
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058228
2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032784

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111086037) is 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CC1CCN(C(C)C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is WMTBWJZZWSQAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-12-7-9-24(10-8-12)13(2)11-22-16(21)23-14-3-5-15(6-4-14)25-17(18,19)20/h3-6,12-13H,7-11H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 358.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111086037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).