2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine

C19H24BrFN8O3 — CID 146427714

IUPAC2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine
SMILESCCCCCN/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C19H24BrFN8O3/c1-2-3-4-8-24-18(22)25-10-5-9-23-16-15(26-32-27-16)17-28-31-19(30)29(17)12-6-7-14(21)13(20)11-12/h6-7,11H,2-5,8-10H2,1H3,(H,23,27)(H3,22,24,25)
InChIKeyLFCVTSAVBLZKFH-UHFFFAOYSA-N
MW511.36 g/mol
LogP2.67
Rot. Bonds11

About 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine

2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine (PubChem CID 146427714) has the molecular formula C19H24BrFN8O3 and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine.

Molecular Properties

Compound Name2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine
PubChem CID146427714
Molecular FormulaC19H24BrFN8O3
Molecular Weight511.36 g/mol
Exact Mass510.11
IUPAC Name2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine
SMILESCCCCCN/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C19H24BrFN8O3/c1-2-3-4-8-24-18(22)25-10-5-9-23-16-15(26-32-27-16)17-28-31-19(30)29(17)12-6-7-14(21)13(20)11-12/h6-7,11H,2-5,8-10H2,1H3,(H,23,27)(H3,22,24,25)
InChIKeyLFCVTSAVBLZKFH-UHFFFAOYSA-N
XLogP2.67
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine?
The IUPAC name of 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine (CID 146427714) is 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine.
What is the SMILES notation for 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine?
The canonical SMILES for 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine is CCCCCN/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine?
The InChIKey is LFCVTSAVBLZKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN8O3/c1-2-3-4-8-24-18(22)25-10-5-9-23-16-15(26-32-27-16)17-28-31-19(30)29(17)12-6-7-14(21)13(20)11-12/h6-7,11H,2-5,8-10H2,1H3,(H,23,27)(H3,22,24,25).
What are the key properties of 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine?
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine has a molecular weight of 511.36 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine is sourced from PubChem (CID 146427714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).