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

C24H23N3O3 — CID 55436862

IUPAC2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1ccc(-c2noc(CNc3ccccc3Cc3ccccc3)n2)cc1OC
InChIInChI=1S/C24H23N3O3/c1-28-21-13-12-19(15-22(21)29-2)24-26-23(30-27-24)16-25-20-11-7-6-10-18(20)14-17-8-4-3-5-9-17/h3-13,15,25H,14,16H2,1-2H3
InChIKeyODWYXTRHWZDJPR-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.96
Rot. Bonds8

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

2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 55436862) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID55436862
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1ccc(-c2noc(CNc3ccccc3Cc3ccccc3)n2)cc1OC
InChIInChI=1S/C24H23N3O3/c1-28-21-13-12-19(15-22(21)29-2)24-26-23(30-27-24)16-25-20-11-7-6-10-18(20)14-17-8-4-3-5-9-17/h3-13,15,25H,14,16H2,1-2H3
InChIKeyODWYXTRHWZDJPR-UHFFFAOYSA-N
XLogP4.96
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 86879092
(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]-2,2-dimethylpropanamide
CID 6492223
[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 86874889
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylaniline
CID 51202915

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 55436862) is 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is COc1ccc(-c2noc(CNc3ccccc3Cc3ccccc3)n2)cc1OC.
What is the InChIKey of 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is ODWYXTRHWZDJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-28-21-13-12-19(15-22(21)29-2)24-26-23(30-27-24)16-25-20-11-7-6-10-18(20)14-17-8-4-3-5-9-17/h3-13,15,25H,14,16H2,1-2H3.
What are the key properties of 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 401.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 55436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).