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

C25H30FN5O2 — CID 118279948

IUPAC1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESN/C(=N\CCCN1CCOCC1)Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C25H30FN5O2/c26-23-17-19(8-10-22(23)20-5-2-1-3-6-20)7-9-21-18-24(33-30-21)29-25(27)28-11-4-12-31-13-15-32-16-14-31/h1-3,5-6,8,10,17-18H,4,7,9,11-16H2,(H3,27,28,29)
InChIKeyZJTUOTUMKCYHQA-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.71
Rot. Bonds9

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

1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 118279948) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID118279948
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESN/C(=N\CCCN1CCOCC1)Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C25H30FN5O2/c26-23-17-19(8-10-22(23)20-5-2-1-3-6-20)7-9-21-18-24(33-30-21)29-25(27)28-11-4-12-31-13-15-32-16-14-31/h1-3,5-6,8,10,17-18H,4,7,9,11-16H2,(H3,27,28,29)
InChIKeyZJTUOTUMKCYHQA-UHFFFAOYSA-N
XLogP3.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.71
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)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine (CID 118279948) is 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine is N/C(=N\CCCN1CCOCC1)Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is ZJTUOTUMKCYHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c26-23-17-19(8-10-22(23)20-5-2-1-3-6-20)7-9-21-18-24(33-30-21)29-25(27)28-11-4-12-31-13-15-32-16-14-31/h1-3,5-6,8,10,17-18H,4,7,9,11-16H2,(H3,27,28,29).
What are the key properties of 1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine?
1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 451.55 g/mol, XLogP of 3.71, 9 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)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 118279948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).