N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide

C15H17N3O5 — CID 3161681

IUPACN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
SMILESCOc1ccc(-c2noc(CNC(=O)CC(C)=O)n2)cc1OC
InChIInChI=1S/C15H17N3O5/c1-9(19)6-13(20)16-8-14-17-15(18-23-14)10-4-5-11(21-2)12(7-10)22-3/h4-5,7H,6,8H2,1-3H3,(H,16,20)
InChIKeyBOGDGIPAAYJGHD-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.35
Rot. Bonds7

About N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide (PubChem CID 3161681) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
PubChem CID3161681
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
SMILESCOc1ccc(-c2noc(CNC(=O)CC(C)=O)n2)cc1OC
InChIInChI=1S/C15H17N3O5/c1-9(19)6-13(20)16-8-14-17-15(18-23-14)10-4-5-11(21-2)12(7-10)22-3/h4-5,7H,6,8H2,1-3H3,(H,16,20)
InChIKeyBOGDGIPAAYJGHD-UHFFFAOYSA-N
XLogP1.35
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
2-(4-chlorophenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6485250
2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6494855
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 100761177
(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 7425580
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)propanamide
CID 2002814
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120837950

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide (CID 3161681) is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide is COc1ccc(-c2noc(CNC(=O)CC(C)=O)n2)cc1OC.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide?
The InChIKey is BOGDGIPAAYJGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9(19)6-13(20)16-8-14-17-15(18-23-14)10-4-5-11(21-2)12(7-10)22-3/h4-5,7H,6,8H2,1-3H3,(H,16,20).
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide?
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide has a molecular weight of 319.32 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide is sourced from PubChem (CID 3161681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).