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

C22H25FN4O2 — CID 109429805

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Oc1ccccc1F)NCc1nc(C)c(C)o1
InChIInChI=1S/C22H25FN4O2/c1-4-24-22(26-14-21-27-15(2)16(3)28-21)25-13-17-9-5-7-11-19(17)29-20-12-8-6-10-18(20)23/h5-12H,4,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyGYGKDSISRUYNPS-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.48
Rot. Bonds7

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine (PubChem CID 109429805) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine
PubChem CID109429805
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Oc1ccccc1F)NCc1nc(C)c(C)o1
InChIInChI=1S/C22H25FN4O2/c1-4-24-22(26-14-21-27-15(2)16(3)28-21)25-13-17-9-5-7-11-19(17)29-20-12-8-6-10-18(20)23/h5-12H,4,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyGYGKDSISRUYNPS-UHFFFAOYSA-N
XLogP4.48
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.48
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 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556404
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 109430481
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431583
2-[(2,5-difluorophenyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111901713
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 109429796
2-[(2-bromo-5-fluorophenyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430969
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109431097
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109428602
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429417
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109432514

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine (CID 109429805) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Oc1ccccc1F)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine?
The InChIKey is GYGKDSISRUYNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-4-24-22(26-14-21-27-15(2)16(3)28-21)25-13-17-9-5-7-11-19(17)29-20-12-8-6-10-18(20)23/h5-12H,4,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine has a molecular weight of 396.47 g/mol, XLogP of 4.48, 7 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-ethyl-2-[[2-(2-fluorophenoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109429805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).