2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C15H21F3N4O — CID 111096499

IUPAC2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCN(CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C15H21F3N4O/c1-2-22(12-5-6-12)10-9-20-14(19)21-11-3-7-13(8-4-11)23-15(16,17)18/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H3,19,20,21)
InChIKeyGMITVEOZYLWHPN-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.80
Rot. Bonds7

About 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111096499) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111096499
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCN(CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C15H21F3N4O/c1-2-22(12-5-6-12)10-9-20-14(19)21-11-3-7-13(8-4-11)23-15(16,17)18/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H3,19,20,21)
InChIKeyGMITVEOZYLWHPN-UHFFFAOYSA-N
XLogP2.80
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.80
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-[cyclopropyl(ethyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111096491
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096457
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111096534
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111096499) is 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CCN(CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is GMITVEOZYLWHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-2-22(12-5-6-12)10-9-20-14(19)21-11-3-7-13(8-4-11)23-15(16,17)18/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 330.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111096499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).