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

C22H24F2N4O3 — CID 109495293

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N4O3/c1-2-25-22(26-13-17-12-20(31-28-17)16-6-4-3-5-7-16)27-14-19(29)15-8-10-18(11-9-15)30-21(23)24/h3-12,19,21,29H,2,13-14H2,1H3,(H2,25,26,27)
InChIKeyZWDZHHXFRAJQJP-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.73
Rot. Bonds9

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

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 109495293) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID109495293
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N4O3/c1-2-25-22(26-13-17-12-20(31-28-17)16-6-4-3-5-7-16)27-14-19(29)15-8-10-18(11-9-15)30-21(23)24/h3-12,19,21,29H,2,13-14H2,1H3,(H2,25,26,27)
InChIKeyZWDZHHXFRAJQJP-UHFFFAOYSA-N
XLogP3.73
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
CID 109495268
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109495002
1-(2-ethoxyethyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111895185
1-(3-butoxypropyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111239321
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111712919
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 109495293) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is ZWDZHHXFRAJQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-2-25-22(26-13-17-12-20(31-28-17)16-6-4-3-5-7-16)27-14-19(29)15-8-10-18(11-9-15)30-21(23)24/h3-12,19,21,29H,2,13-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 430.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109495293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).