2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C19H21F3N4O — CID 109431415

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O/c1-4-23-18(25-12-17-26-13(2)14(3)27-17)24-11-5-6-15-7-9-16(10-8-15)19(20,21)22/h7-10H,4,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyGAMKEESVPNUMSW-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.42
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 109431415) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID109431415
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O/c1-4-23-18(25-12-17-26-13(2)14(3)27-17)24-11-5-6-15-7-9-16(10-8-15)19(20,21)22/h7-10H,4,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyGAMKEESVPNUMSW-UHFFFAOYSA-N
XLogP3.42
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136926456
1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432436
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687396
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688886
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607315
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 109428631
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109428647
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide
CID 109430892
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine
CID 109429763
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 109429925

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 109431415) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is GAMKEESVPNUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-4-23-18(25-12-17-26-13(2)14(3)27-17)24-11-5-6-15-7-9-16(10-8-15)19(20,21)22/h7-10H,4,11-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 378.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 109431415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).