1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine

C31H41FN8O3 — CID 18693360

IUPAC1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine
SMILESCC(c1ccc(-c2ccccc2F)cc1)c1cc(N/C(=N/CCN2CCOCC2)N/C(N)=N/CCN2CCOCC2)on1
InChIInChI=1S/C31H41FN8O3/c1-23(24-6-8-25(9-7-24)26-4-2-3-5-27(26)32)28-22-29(43-38-28)36-31(35-11-13-40-16-20-42-21-17-40)37-30(33)34-10-12-39-14-18-41-19-15-39/h2-9,22-23H,10-21H2,1H3,(H4,33,34,35,36,37)
InChIKeyHNZPDKJZNHKNRW-UHFFFAOYSA-N
MW592.72 g/mol
LogP2.97
Rot. Bonds10

About 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine

1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine (PubChem CID 18693360) has the molecular formula C31H41FN8O3 and a molecular weight of 592.72 g/mol. Its IUPAC name is 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine.

Molecular Properties

Compound Name1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine
PubChem CID18693360
Molecular FormulaC31H41FN8O3
Molecular Weight592.72 g/mol
Exact Mass592.33
IUPAC Name1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine
SMILESCC(c1ccc(-c2ccccc2F)cc1)c1cc(N/C(=N/CCN2CCOCC2)N/C(N)=N/CCN2CCOCC2)on1
InChIInChI=1S/C31H41FN8O3/c1-23(24-6-8-25(9-7-24)26-4-2-3-5-27(26)32)28-22-29(43-38-28)36-31(35-11-13-40-16-20-42-21-17-40)37-30(33)34-10-12-39-14-18-41-19-15-39/h2-9,22-23H,10-21H2,1H3,(H4,33,34,35,36,37)
InChIKeyHNZPDKJZNHKNRW-UHFFFAOYSA-N
XLogP2.97
TPSA125.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine?
The IUPAC name of 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine (CID 18693360) is 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine.
What is the SMILES notation for 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine?
The canonical SMILES for 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine is CC(c1ccc(-c2ccccc2F)cc1)c1cc(N/C(=N/CCN2CCOCC2)N/C(N)=N/CCN2CCOCC2)on1.
What is the InChIKey of 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine?
The InChIKey is HNZPDKJZNHKNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O3/c1-23(24-6-8-25(9-7-24)26-4-2-3-5-27(26)32)28-22-29(43-38-28)36-31(35-11-13-40-16-20-42-21-17-40)37-30(33)34-10-12-39-14-18-41-19-15-39/h2-9,22-23H,10-21H2,1H3,(H4,33,34,35,36,37).
What are the key properties of 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine?
1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine has a molecular weight of 592.72 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)-3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]guanidine is sourced from PubChem (CID 18693360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).