1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine

C26H32FN5O2 — CID 18693365

IUPAC1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CCCN2CCOCC2)on1
InChIInChI=1S/C26H32FN5O2/c1-26(2,20-9-10-21(22(27)17-20)19-7-4-3-5-8-19)23-18-24(34-31-23)30-25(28)29-11-6-12-32-13-15-33-16-14-32/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H3,28,29,30)
InChIKeyPDTLLQOZTDVZIJ-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.26
Rot. Bonds8

About 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine

1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 18693365) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID18693365
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CCCN2CCOCC2)on1
InChIInChI=1S/C26H32FN5O2/c1-26(2,20-9-10-21(22(27)17-20)19-7-4-3-5-8-19)23-18-24(34-31-23)30-25(28)29-11-6-12-32-13-15-33-16-14-32/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H3,28,29,30)
InChIKeyPDTLLQOZTDVZIJ-UHFFFAOYSA-N
XLogP4.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine (CID 18693365) is 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine is CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CCCN2CCOCC2)on1.
What is the InChIKey of 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is PDTLLQOZTDVZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-26(2,20-9-10-21(22(27)17-20)19-7-4-3-5-8-19)23-18-24(34-31-23)30-25(28)29-11-6-12-32-13-15-33-16-14-32/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H3,28,29,30).
What are the key properties of 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 465.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 18693365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).