3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide

C16H20BrN3O3 — CID 100759815

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
SMILESCCOCCCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H20BrN3O3/c1-2-22-11-3-10-18-14(21)8-9-15-19-16(20-23-15)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyGGOCQVIFFCNNLZ-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.97
Rot. Bonds9

About 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide (PubChem CID 100759815) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
PubChem CID100759815
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
SMILESCCOCCCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H20BrN3O3/c1-2-22-11-3-10-18-14(21)8-9-15-19-16(20-23-15)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyGGOCQVIFFCNNLZ-UHFFFAOYSA-N
XLogP2.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 94882682
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466
N-(3-ethoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756276
N-butyl-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18150912
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 2028921
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83289198
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55920238
ethyl 4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 134024394
N-[3-(3-methylphenoxy)propyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24525020

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide (CID 100759815) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide is CCOCCCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide?
The InChIKey is GGOCQVIFFCNNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-2-22-11-3-10-18-14(21)8-9-15-19-16(20-23-15)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,21).
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide has a molecular weight of 382.26 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 100759815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).