N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C23H26BrN3O4 — CID 24622416

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCc1ccc(-c2noc(CCC(=O)NCCc3cc(OC)c(OC)cc3Br)n2)cc1
InChIInChI=1S/C23H26BrN3O4/c1-4-15-5-7-16(8-6-15)23-26-22(31-27-23)10-9-21(28)25-12-11-17-13-19(29-2)20(30-3)14-18(17)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28)
InChIKeyXNVVQGGFRGTGLV-UHFFFAOYSA-N
MW488.38 g/mol
LogP4.37
Rot. Bonds10

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 24622416) has the molecular formula C23H26BrN3O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID24622416
Molecular FormulaC23H26BrN3O4
Molecular Weight488.38 g/mol
Exact Mass487.11
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCc1ccc(-c2noc(CCC(=O)NCCc3cc(OC)c(OC)cc3Br)n2)cc1
InChIInChI=1S/C23H26BrN3O4/c1-4-15-5-7-16(8-6-15)23-26-22(31-27-23)10-9-21(28)25-12-11-17-13-19(29-2)20(30-3)14-18(17)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28)
InChIKeyXNVVQGGFRGTGLV-UHFFFAOYSA-N
XLogP4.37
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
N-butyl-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18150912
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pentylpropanamide
CID 18108283
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760289
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
N-[2-(2-methoxyphenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135441
N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18116057
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471
N-[2-(2-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51312188
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 24622416) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CCc1ccc(-c2noc(CCC(=O)NCCc3cc(OC)c(OC)cc3Br)n2)cc1.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is XNVVQGGFRGTGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4/c1-4-15-5-7-16(8-6-15)23-26-22(31-27-23)10-9-21(28)25-12-11-17-13-19(29-2)20(30-3)14-18(17)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 488.38 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 24622416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).