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

C19H19N3O4 — CID 51225071

IUPAC1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
SMILESCOc1ccc(-c2noc(CNc3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C19H19N3O4/c1-12(23)13-5-4-6-15(9-13)20-11-18-21-19(22-26-18)14-7-8-16(24-2)17(10-14)25-3/h4-10,20H,11H2,1-3H3
InChIKeyZQKCVGNITQEXDE-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.57
Rot. Bonds7

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

1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone (PubChem CID 51225071) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
PubChem CID51225071
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
SMILESCOc1ccc(-c2noc(CNc3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C19H19N3O4/c1-12(23)13-5-4-6-15(9-13)20-11-18-21-19(22-26-18)14-7-8-16(24-2)17(10-14)25-3/h4-10,20H,11H2,1-3H3
InChIKeyZQKCVGNITQEXDE-UHFFFAOYSA-N
XLogP3.57
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
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
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
CID 55409680
N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 86879092
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]ethanone
CID 47063647
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 8895902
1-[3-[[6-amino-2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 53214686
[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 86874889
1-(3-acetylphenyl)-3-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46321334

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone (CID 51225071) is 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone is COc1ccc(-c2noc(CNc3cccc(C(C)=O)c3)n2)cc1OC.
What is the InChIKey of 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone?
The InChIKey is ZQKCVGNITQEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12(23)13-5-4-6-15(9-13)20-11-18-21-19(22-26-18)14-7-8-16(24-2)17(10-14)25-3/h4-10,20H,11H2,1-3H3.
What are the key properties of 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone?
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone has a molecular weight of 353.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone is sourced from PubChem (CID 51225071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).