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

C12H22ClN5O — CID 106957559

IUPAC2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C12H22ClN5O/c1-16(2)5-6-17-7-9-18(10-8-17)12-15-14-11(19-12)3-4-13/h3-10H2,1-2H3
InChIKeyIFJUZRNDGFDMFI-UHFFFAOYSA-N
MW287.80 g/mol
LogP0.53
Rot. Bonds6

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

2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 106957559) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID106957559
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C12H22ClN5O/c1-16(2)5-6-17-7-9-18(10-8-17)12-15-14-11(19-12)3-4-13/h3-10H2,1-2H3
InChIKeyIFJUZRNDGFDMFI-UHFFFAOYSA-N
XLogP0.53
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 106960588
2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957832
2-(2-chloroethyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-oxadiazole
CID 106959086
1-[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]ethanol
CID 106959217
2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
CID 106958049
2-(2-chloroethyl)-5-(2-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956310
1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methylpiperidin-3-ol
CID 106958664
2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106958438
2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 164645456

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 106957559) is 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(c2nnc(CCCl)o2)CC1.
What is the InChIKey of 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is IFJUZRNDGFDMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5O/c1-16(2)5-6-17-7-9-18(10-8-17)12-15-14-11(19-12)3-4-13/h3-10H2,1-2H3.
What are the key properties of 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 287.80 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 106957559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).