1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine

C24H29FN6O3 — CID 18693331

IUPAC1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine
SMILESCC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(=N/CCO)N/C(N)=N/CCO)on1
InChIInChI=1S/C24H29FN6O3/c1-24(2,17-8-9-18(19(25)14-17)16-6-4-3-5-7-16)20-15-21(34-31-20)29-23(28-11-13-33)30-22(26)27-10-12-32/h3-9,14-15,32-33H,10-13H2,1-2H3,(H4,26,27,28,29,30)
InChIKeyONLUWUYTOAVLJV-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.46
Rot. Bonds8

About 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine

1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine (PubChem CID 18693331) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine.

Molecular Properties

Compound Name1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine
PubChem CID18693331
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine
SMILESCC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(=N/CCO)N/C(N)=N/CCO)on1
InChIInChI=1S/C24H29FN6O3/c1-24(2,17-8-9-18(19(25)14-17)16-6-4-3-5-7-16)20-15-21(34-31-20)29-23(28-11-13-33)30-22(26)27-10-12-32/h3-9,14-15,32-33H,10-13H2,1-2H3,(H4,26,27,28,29,30)
InChIKeyONLUWUYTOAVLJV-UHFFFAOYSA-N
XLogP2.46
TPSA141.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine?
The IUPAC name of 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine (CID 18693331) is 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine.
What is the SMILES notation for 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine?
The canonical SMILES for 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine is CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(=N/CCO)N/C(N)=N/CCO)on1.
What is the InChIKey of 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine?
The InChIKey is ONLUWUYTOAVLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-24(2,17-8-9-18(19(25)14-17)16-6-4-3-5-7-16)20-15-21(34-31-20)29-23(28-11-13-33)30-22(26)27-10-12-32/h3-9,14-15,32-33H,10-13H2,1-2H3,(H4,26,27,28,29,30).
What are the key properties of 1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine?
1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine has a molecular weight of 468.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 5 hydrogen bond donors, and 6 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-(2-hydroxyethyl)-3-[N'-(2-hydroxyethyl)carbamimidoyl]guanidine is sourced from PubChem (CID 18693331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).