2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C18H25ClFN5O — CID 111569209

IUPAC2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCc1nc(C)no1
InChIInChI=1S/C18H25ClFN5O/c1-5-21-17(22-9-8-16-24-12(2)25-26-16)23-11-18(3,4)14-7-6-13(20)10-15(14)19/h6-7,10H,5,8-9,11H2,1-4H3,(H2,21,22,23)
InChIKeyINKUFTJNVAIPAF-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.25
Rot. Bonds7

About 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111569209) has the molecular formula C18H25ClFN5O and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111569209
Molecular FormulaC18H25ClFN5O
Molecular Weight381.88 g/mol
Exact Mass381.17
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCc1nc(C)no1
InChIInChI=1S/C18H25ClFN5O/c1-5-21-17(22-9-8-16-24-12(2)25-26-16)23-11-18(3,4)14-7-6-13(20)10-15(14)19/h6-7,10H,5,8-9,11H2,1-4H3,(H2,21,22,23)
InChIKeyINKUFTJNVAIPAF-UHFFFAOYSA-N
XLogP3.25
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]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-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111878077
1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948475
N-[2-[[N'-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111569215
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111569285
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111395445
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111654980
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111569202
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111569294
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111883157
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111892319
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847989

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111569209) is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCc1nc(C)no1.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is INKUFTJNVAIPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN5O/c1-5-21-17(22-9-8-16-24-12(2)25-26-16)23-11-18(3,4)14-7-6-13(20)10-15(14)19/h6-7,10H,5,8-9,11H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 381.88 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111569209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).