N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C20H20BrN3O4 — CID 55920238

IUPACN-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCOc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-26-16-7-5-14(6-8-16)20-23-19(28-24-20)10-9-18(25)22-11-12-27-17-4-2-3-15(21)13-17/h2-8,13H,9-12H2,1H3,(H,22,25)
InChIKeyPVQWVIJCLCEQJJ-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.64
Rot. Bonds9

About N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 55920238) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID55920238
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCOc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-26-16-7-5-14(6-8-16)20-23-19(28-24-20)10-9-18(25)22-11-12-27-17-4-2-3-15(21)13-17/h2-8,13H,9-12H2,1H3,(H,22,25)
InChIKeyPVQWVIJCLCEQJJ-UHFFFAOYSA-N
XLogP3.64
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methylphenoxy)propyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24525020
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55751256
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 2028921
N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55595156
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
N-[2-(4-methoxyphenoxy)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330882
N-[2-(2-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51312188
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
N-(2-methoxyethyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762175
N-[2-(4-fluorophenoxy)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 37360908
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 100759815
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 55920238) is N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(-c2noc(CCC(=O)NCCOc3cccc(Br)c3)n2)cc1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is PVQWVIJCLCEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-26-16-7-5-14(6-8-16)20-23-19(28-24-20)10-9-18(25)22-11-12-27-17-4-2-3-15(21)13-17/h2-8,13H,9-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 446.30 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 55920238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).