N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine

C20H22BrN3O2 — CID 24507743

IUPACN-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine
SMILESCc1cc(C)cc(OCCN(C)Cc2nnc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-15(2)12-18(11-14)25-9-8-24(3)13-19-22-23-20(26-19)16-4-6-17(21)7-5-16/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeySCAYNTKZVCSGAL-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.63
Rot. Bonds7

About N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine

N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine (PubChem CID 24507743) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine
PubChem CID24507743
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC NameN-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine
SMILESCc1cc(C)cc(OCCN(C)Cc2nnc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-15(2)12-18(11-14)25-9-8-24(3)13-19-22-23-20(26-19)16-4-6-17(21)7-5-16/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeySCAYNTKZVCSGAL-UHFFFAOYSA-N
XLogP4.63
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 34722034
N-methyl-2-(3-methylphenoxy)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 78827666
N'-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 62687008
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-3-methoxypropan-2-ol
CID 62016169
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-2-phenoxyethanamine
CID 31319686
2-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 87013565
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631601
N-methyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine;hydrochloride
CID 171326059
2-[2-(4-bromophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656038
3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-ethylamino]propan-1-ol
CID 115669583
N-(4-bromo-2-methylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetamide
CID 31378293

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine?
The IUPAC name of N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine (CID 24507743) is N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine.
What is the SMILES notation for N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine?
The canonical SMILES for N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine is Cc1cc(C)cc(OCCN(C)Cc2nnc(-c3ccc(Br)cc3)o2)c1.
What is the InChIKey of N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine?
The InChIKey is SCAYNTKZVCSGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-14-10-15(2)12-18(11-14)25-9-8-24(3)13-19-22-23-20(26-19)16-4-6-17(21)7-5-16/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine?
N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine has a molecular weight of 416.32 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylethanamine is sourced from PubChem (CID 24507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).