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

C20H20BrN3O2 — CID 112809029

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(NCc2nc(-c3cccc(Br)c3)no2)C2CC2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-25-17-9-7-14(8-10-17)19(13-5-6-13)22-12-18-23-20(24-26-18)15-3-2-4-16(21)11-15/h2-4,7-11,13,19,22H,5-6,12H2,1H3
InChIKeyPKVULACAZZRGFD-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.75
Rot. Bonds7

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine (PubChem CID 112809029) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine
PubChem CID112809029
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(NCc2nc(-c3cccc(Br)c3)no2)C2CC2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-25-17-9-7-14(8-10-17)19(13-5-6-13)22-12-18-23-20(24-26-18)15-3-2-4-16(21)11-15/h2-4,7-11,13,19,22H,5-6,12H2,1H3
InChIKeyPKVULACAZZRGFD-UHFFFAOYSA-N
XLogP4.75
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine with MolForge

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Related Compounds

2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-N-ethylethanamine
CID 63348066
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770844
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
CID 43927269
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 60683350
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267531

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine (CID 112809029) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine is COc1ccc(C(NCc2nc(-c3cccc(Br)c3)no2)C2CC2)cc1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine?
The InChIKey is PKVULACAZZRGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-25-17-9-7-14(8-10-17)19(13-5-6-13)22-12-18-23-20(24-26-18)15-3-2-4-16(21)11-15/h2-4,7-11,13,19,22H,5-6,12H2,1H3.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine has a molecular weight of 414.30 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 112809029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).