2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine

C18H28N6O2 — CID 120753112

IUPAC2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccccc1N1CCN(Cc2noc(CN)n2)CC1
InChIInChI=1S/C18H28N6O2/c1-22(2)11-12-25-16-6-4-3-5-15(16)24-9-7-23(8-10-24)14-17-20-18(13-19)26-21-17/h3-6H,7-14,19H2,1-2H3
InChIKeyMLTUZKHRMOYHJW-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.79
Rot. Bonds8

About 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine

2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 120753112) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID120753112
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccccc1N1CCN(Cc2noc(CN)n2)CC1
InChIInChI=1S/C18H28N6O2/c1-22(2)11-12-25-16-6-4-3-5-15(16)24-9-7-23(8-10-24)14-17-20-18(13-19)26-21-17/h3-6H,7-14,19H2,1-2H3
InChIKeyMLTUZKHRMOYHJW-UHFFFAOYSA-N
XLogP0.79
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine (CID 120753112) is 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccccc1N1CCN(Cc2noc(CN)n2)CC1.
What is the InChIKey of 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is MLTUZKHRMOYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-22(2)11-12-25-16-6-4-3-5-15(16)24-9-7-23(8-10-24)14-17-20-18(13-19)26-21-17/h3-6H,7-14,19H2,1-2H3.
What are the key properties of 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine?
2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 360.46 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 120753112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).