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

C24H29FN4O3 — CID 18693340

IUPAC1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
SMILESCC(C)(c1ccc(-c2ccccc2F)cc1)c1cc(N/C(N)=N/CCOCCCO)on1
InChIInChI=1S/C24H29FN4O3/c1-24(2,18-10-8-17(9-11-18)19-6-3-4-7-20(19)25)21-16-22(32-29-21)28-23(26)27-12-15-31-14-5-13-30/h3-4,6-11,16,30H,5,12-15H2,1-2H3,(H3,26,27,28)
InChIKeyJJTRHPKLWDMDMT-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.93
Rot. Bonds10

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

1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine (PubChem CID 18693340) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
PubChem CID18693340
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
SMILESCC(C)(c1ccc(-c2ccccc2F)cc1)c1cc(N/C(N)=N/CCOCCCO)on1
InChIInChI=1S/C24H29FN4O3/c1-24(2,18-10-8-17(9-11-18)19-6-3-4-7-20(19)25)21-16-22(32-29-21)28-23(26)27-12-15-31-14-5-13-30/h3-4,6-11,16,30H,5,12-15H2,1-2H3,(H3,26,27,28)
InChIKeyJJTRHPKLWDMDMT-UHFFFAOYSA-N
XLogP3.93
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
The IUPAC name of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine (CID 18693340) is 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine.
What is the SMILES notation for 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
The canonical SMILES for 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine is CC(C)(c1ccc(-c2ccccc2F)cc1)c1cc(N/C(N)=N/CCOCCCO)on1.
What is the InChIKey of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
The InChIKey is JJTRHPKLWDMDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-24(2,18-10-8-17(9-11-18)19-6-3-4-7-20(19)25)21-16-22(32-29-21)28-23(26)27-12-15-31-14-5-13-30/h3-4,6-11,16,30H,5,12-15H2,1-2H3,(H3,26,27,28).
What are the key properties of 1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine has a molecular weight of 440.52 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-[2-(3-hydroxypropoxy)ethyl]guanidine is sourced from PubChem (CID 18693340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).