1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

C16H22FN5O2 — CID 109475257

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCC(CN/C(=N/C)NCc1nc(C)no1)Oc1cccc(F)c1
InChIInChI=1S/C16H22FN5O2/c1-4-13(23-14-7-5-6-12(17)8-14)9-19-16(18-3)20-10-15-21-11(2)22-24-15/h5-8,13H,4,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyRLMNIDWQBRLNSF-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.04
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 109475257) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID109475257
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCC(CN/C(=N/C)NCc1nc(C)no1)Oc1cccc(F)c1
InChIInChI=1S/C16H22FN5O2/c1-4-13(23-14-7-5-6-12(17)8-14)9-19-16(18-3)20-10-15-21-11(2)22-24-15/h5-8,13H,4,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyRLMNIDWQBRLNSF-UHFFFAOYSA-N
XLogP2.04
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475477
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109476020
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 109476163
4-[[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109475318

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 109475257) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is CCC(CN/C(=N/C)NCc1nc(C)no1)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is RLMNIDWQBRLNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-4-13(23-14-7-5-6-12(17)8-14)9-19-16(18-3)20-10-15-21-11(2)22-24-15/h5-8,13H,4,9-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 335.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 109475257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).