1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine

C16H21FN4O2 — CID 109428513

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1cccc(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H21FN4O2/c1-11-12(2)23-15(21-11)10-20-16(18-3)19-7-8-22-14-6-4-5-13(17)9-14/h4-6,9H,7-8,10H2,1-3H3,(H2,18,19,20)
InChIKeyCHCJAWITDVJENO-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.17
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine (PubChem CID 109428513) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
PubChem CID109428513
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1cccc(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H21FN4O2/c1-11-12(2)23-15(21-11)10-20-16(18-3)19-7-8-22-14-6-4-5-13(17)9-14/h4-6,9H,7-8,10H2,1-3H3,(H2,18,19,20)
InChIKeyCHCJAWITDVJENO-UHFFFAOYSA-N
XLogP2.17
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109429901
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432241
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109431757
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine
CID 109431199
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109428557
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
CID 109429456
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109428556
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625611
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111880346
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111279153

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine (CID 109428513) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine is C/N=C(/NCCOc1cccc(F)c1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
The InChIKey is CHCJAWITDVJENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-11-12(2)23-15(21-11)10-20-16(18-3)19-7-8-22-14-6-4-5-13(17)9-14/h4-6,9H,7-8,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine has a molecular weight of 320.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 109428513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).