2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine

C15H22F3N5O — CID 119955508

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESCN1CCN(C)C(C/N=C(\N)Nc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C15H22F3N5O/c1-22-7-8-23(2)11(10-22)9-20-14(19)21-12-5-3-4-6-13(12)24-15(16,17)18/h3-6,11H,7-10H2,1-2H3,(H3,19,20,21)
InChIKeyVTLJWRJKZKFNCJ-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.56
Rot. Bonds4

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine

2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine (PubChem CID 119955508) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
PubChem CID119955508
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESCN1CCN(C)C(C/N=C(\N)Nc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C15H22F3N5O/c1-22-7-8-23(2)11(10-22)9-20-14(19)21-12-5-3-4-6-13(12)24-15(16,17)18/h3-6,11H,7-10H2,1-2H3,(H3,19,20,21)
InChIKeyVTLJWRJKZKFNCJ-UHFFFAOYSA-N
XLogP1.56
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110018448
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110028833
2-(1,4-dimethylpiperazin-2-yl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 74250702
2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110029210
1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 72857196
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955498
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]guanidine;hydroiodide
CID 119147592

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine (CID 119955508) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine is CN1CCN(C)C(C/N=C(\N)Nc2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is VTLJWRJKZKFNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-22-7-8-23(2)11(10-22)9-20-14(19)21-12-5-3-4-6-13(12)24-15(16,17)18/h3-6,11H,7-10H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 345.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 119955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).