2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C18H24F3N3O — CID 136921229

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN/C(=N\CCCOCC)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3N3O/c1-3-22-17(24-12-7-13-25-4-2)23-11-6-9-15-8-5-10-16(14-15)18(19,20)21/h5,8,10,14H,3-4,7,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyPYGBYASGWDDXSH-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.04
Rot. Bonds7

About 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 136921229) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID136921229
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN/C(=N\CCCOCC)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3N3O/c1-3-22-17(24-12-7-13-25-4-2)23-11-6-9-15-8-5-10-16(14-15)18(19,20)21/h5,8,10,14H,3-4,7,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyPYGBYASGWDDXSH-UHFFFAOYSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136926175
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136920291
1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136900600
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109416848
2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111755049
1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 136920298
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136922293
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111982517
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136920300
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111990264
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 136921229) is 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\CCCOCC)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is PYGBYASGWDDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-3-22-17(24-12-7-13-25-4-2)23-11-6-9-15-8-5-10-16(14-15)18(19,20)21/h5,8,10,14H,3-4,7,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 355.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 136921229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).