N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide

C19H19BrN4O4 — CID 86879092

IUPACN-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
SMILESCOc1ccc(-c2noc(CNc3cc(Br)ccc3NC(C)=O)n2)cc1OC
InChIInChI=1S/C19H19BrN4O4/c1-11(25)22-14-6-5-13(20)9-15(14)21-10-18-23-19(24-28-18)12-4-7-16(26-2)17(8-12)27-3/h4-9,21H,10H2,1-3H3,(H,22,25)
InChIKeyODYGIZHPLWSPKA-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.09
Rot. Bonds7

About N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide

N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide (PubChem CID 86879092) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
PubChem CID86879092
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC NameN-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
SMILESCOc1ccc(-c2noc(CNc3cc(Br)ccc3NC(C)=O)n2)cc1OC
InChIInChI=1S/C19H19BrN4O4/c1-11(25)22-14-6-5-13(20)9-15(14)21-10-18-23-19(24-28-18)12-4-7-16(26-2)17(8-12)27-3/h4-9,21H,10H2,1-3H3,(H,22,25)
InChIKeyODYGIZHPLWSPKA-UHFFFAOYSA-N
XLogP4.09
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
N-[4-chloro-2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 60603137
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 86874889
N-(5-bromo-2-methoxyphenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55906165
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 55409548

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide?
The IUPAC name of N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide (CID 86879092) is N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide?
The canonical SMILES for N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide is COc1ccc(-c2noc(CNc3cc(Br)ccc3NC(C)=O)n2)cc1OC.
What is the InChIKey of N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide?
The InChIKey is ODYGIZHPLWSPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-11(25)22-14-6-5-13(20)9-15(14)21-10-18-23-19(24-28-18)12-4-7-16(26-2)17(8-12)27-3/h4-9,21H,10H2,1-3H3,(H,22,25).
What are the key properties of N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide?
N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide has a molecular weight of 447.29 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide is sourced from PubChem (CID 86879092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).