1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine

C21H23FN4O2 — CID 70081954

IUPAC1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine
SMILES[H]/N=C(\N)N(CCO)c1cc(C(C)(C)c2ccc(-c3ccccc3F)cc2)no1
InChIInChI=1S/C21H23FN4O2/c1-21(2,18-13-19(28-25-18)26(11-12-27)20(23)24)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,13,27H,11-12H2,1-2H3,(H3,23,24)
InChIKeyWXFNOXGSMBAARU-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.50
Rot. Bonds6

About 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine

1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine (PubChem CID 70081954) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine
PubChem CID70081954
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine
SMILES[H]/N=C(\N)N(CCO)c1cc(C(C)(C)c2ccc(-c3ccccc3F)cc2)no1
InChIInChI=1S/C21H23FN4O2/c1-21(2,18-13-19(28-25-18)26(11-12-27)20(23)24)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,13,27H,11-12H2,1-2H3,(H3,23,24)
InChIKeyWXFNOXGSMBAARU-UHFFFAOYSA-N
XLogP3.50
TPSA99.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.50
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine?
The IUPAC name of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine (CID 70081954) is 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine.
What is the SMILES notation for 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine?
The canonical SMILES for 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine is [H]/N=C(\N)N(CCO)c1cc(C(C)(C)c2ccc(-c3ccccc3F)cc2)no1.
What is the InChIKey of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine?
The InChIKey is WXFNOXGSMBAARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2,18-13-19(28-25-18)26(11-12-27)20(23)24)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,13,27H,11-12H2,1-2H3,(H3,23,24).
What are the key properties of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine?
1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine has a molecular weight of 382.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1-(2-hydroxyethyl)guanidine is sourced from PubChem (CID 70081954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).