1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine

C20H29FN4O2 — CID 109475477

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCc1ncc(C(C)(C)C)o1)Oc1cccc(F)c1
InChIInChI=1S/C20H29FN4O2/c1-6-15(26-16-9-7-8-14(21)10-16)11-24-19(22-5)25-13-18-23-12-17(27-18)20(2,3)4/h7-10,12,15H,6,11,13H2,1-5H3,(H2,22,24,25)
InChIKeyBZDIKCCVAROLCJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.63
Rot. Bonds7

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine (PubChem CID 109475477) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
PubChem CID109475477
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCc1ncc(C(C)(C)C)o1)Oc1cccc(F)c1
InChIInChI=1S/C20H29FN4O2/c1-6-15(26-16-9-7-8-14(21)10-16)11-24-19(22-5)25-13-18-23-12-17(27-18)20(2,3)4/h7-10,12,15H,6,11,13H2,1-5H3,(H2,22,24,25)
InChIKeyBZDIKCCVAROLCJ-UHFFFAOYSA-N
XLogP3.63
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.63
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'}

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Related Compounds

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109475257
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111594809
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
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-2-methylsulfonylpropyl)guanidine
CID 109475503
N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109476113
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109475487
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109476265
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine (CID 109475477) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine is CCC(CN/C(=N/C)NCc1ncc(C(C)(C)C)o1)Oc1cccc(F)c1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
The InChIKey is BZDIKCCVAROLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-6-15(26-16-9-7-8-14(21)10-16)11-24-19(22-5)25-13-18-23-12-17(27-18)20(2,3)4/h7-10,12,15H,6,11,13H2,1-5H3,(H2,22,24,25).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine has a molecular weight of 376.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine is sourced from PubChem (CID 109475477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).