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

C17H15Cl2N3O3 — CID 55436861

IUPAC2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1ccc(-c2noc(CNc3cccc(Cl)c3Cl)n2)cc1OC
InChIInChI=1S/C17H15Cl2N3O3/c1-23-13-7-6-10(8-14(13)24-2)17-21-15(25-22-17)9-20-12-5-3-4-11(18)16(12)19/h3-8,20H,9H2,1-2H3
InChIKeyBVGCOTOMNQOOQP-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.67
Rot. Bonds6

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

2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 55436861) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID55436861
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Name2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1ccc(-c2noc(CNc3cccc(Cl)c3Cl)n2)cc1OC
InChIInChI=1S/C17H15Cl2N3O3/c1-23-13-7-6-10(8-14(13)24-2)17-21-15(25-22-17)9-20-12-5-3-4-11(18)16(12)19/h3-8,20H,9H2,1-2H3
InChIKeyBVGCOTOMNQOOQP-UHFFFAOYSA-N
XLogP4.67
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.67
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-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862
[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]prop-2-yn-1-amine
CID 78912899
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 86879092
N-(2,6-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100761019
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]-2,2-dimethylpropanamide
CID 6492223
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 55409548
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 55436861) is 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is COc1ccc(-c2noc(CNc3cccc(Cl)c3Cl)n2)cc1OC.
What is the InChIKey of 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is BVGCOTOMNQOOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c1-23-13-7-6-10(8-14(13)24-2)17-21-15(25-22-17)9-20-12-5-3-4-11(18)16(12)19/h3-8,20H,9H2,1-2H3.
What are the key properties of 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 380.23 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 55436861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).