[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium

C20H21BrN3O2+ — CID 8770844

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](Cc2nc(-c3cccc(Br)c3)no2)C2CC2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-25-18-9-5-14(6-10-18)12-24(17-7-8-17)13-19-22-20(23-26-19)15-3-2-4-16(21)11-15/h2-6,9-11,17H,7-8,12-13H2,1H3/p+1
InChIKeyDIQPTCZBEDWTBM-UHFFFAOYSA-O
MW415.31 g/mol
LogP3.26
Rot. Bonds7

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium (PubChem CID 8770844) has the molecular formula C20H21BrN3O2+ and a molecular weight of 415.31 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
PubChem CID8770844
Molecular FormulaC20H21BrN3O2+
Molecular Weight415.31 g/mol
Exact Mass414.08
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](Cc2nc(-c3cccc(Br)c3)no2)C2CC2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-25-18-9-5-14(6-10-18)12-24(17-7-8-17)13-19-22-20(23-26-19)15-3-2-4-16(21)11-15/h2-6,9-11,17H,7-8,12-13H2,1H3/p+1
InChIKeyDIQPTCZBEDWTBM-UHFFFAOYSA-O
XLogP3.26
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium 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-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine
CID 112809029
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43932584
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
3-(3-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 2989886
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium (CID 8770844) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH+](Cc2nc(-c3cccc(Br)c3)no2)C2CC2)cc1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is DIQPTCZBEDWTBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20BrN3O2/c1-25-18-9-5-14(6-10-18)12-24(17-7-8-17)13-19-22-20(23-26-19)15-3-2-4-16(21)11-15/h2-6,9-11,17H,7-8,12-13H2,1H3/p+1.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 415.31 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8770844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).