2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C19H23F3N4O — CID 111810310

IUPAC2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C19H23F3N4O/c1-14(26(2)13-15-6-4-3-5-7-15)12-24-18(23)25-16-8-10-17(11-9-16)27-19(20,21)22/h3-11,14H,12-13H2,1-2H3,(H3,23,24,25)
InChIKeyAOXNKOKOMNBGRY-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111810310) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111810310
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C19H23F3N4O/c1-14(26(2)13-15-6-4-3-5-7-15)12-24-18(23)25-16-8-10-17(11-9-16)27-19(20,21)22/h3-11,14H,12-13H2,1-2H3,(H3,23,24,25)
InChIKeyAOXNKOKOMNBGRY-UHFFFAOYSA-N
XLogP3.83
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.83
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-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058228
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
CID 111549332
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111810310) is 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N(C)Cc1ccccc1.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is AOXNKOKOMNBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-14(26(2)13-15-6-4-3-5-7-15)12-24-18(23)25-16-8-10-17(11-9-16)27-19(20,21)22/h3-11,14H,12-13H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 380.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111810310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).