2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C20H25F3N4O — CID 111036298

IUPAC2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCN(CC)Cc1ccccc1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H25F3N4O/c1-3-27(4-2)14-16-8-6-5-7-15(16)13-25-19(24)26-17-9-11-18(12-10-17)28-20(21,22)23/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,26)
InChIKeyYBGYOVSKFGFUDA-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.35
Rot. Bonds8

About 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111036298) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111036298
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCN(CC)Cc1ccccc1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H25F3N4O/c1-3-27(4-2)14-16-8-6-5-7-15(16)13-25-19(24)26-17-9-11-18(12-10-17)28-20(21,22)23/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,26)
InChIKeyYBGYOVSKFGFUDA-UHFFFAOYSA-N
XLogP4.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.35
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-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111055971
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111074405
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111034472
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111036308
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111036298) is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CCN(CC)Cc1ccccc1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is YBGYOVSKFGFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-3-27(4-2)14-16-8-6-5-7-15(16)13-25-19(24)26-17-9-11-18(12-10-17)28-20(21,22)23/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,26).
What are the key properties of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 394.44 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111036298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).