[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

C16H24Cl3N5O2 — CID 120752530

IUPAC[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(CCOc3ccc(Cl)cc3)CC2)no1
InChIInChI=1S/C16H22ClN5O2.2ClH/c17-13-1-3-14(4-2-13)23-10-9-21-5-7-22(8-6-21)12-15-19-16(11-18)24-20-15;;/h1-4H,5-12,18H2;2*1H
InChIKeyWXRNJQGVOKEIHX-UHFFFAOYSA-N
MW424.76 g/mol
LogP2.22
Rot. Bonds7

About [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120752530) has the molecular formula C16H24Cl3N5O2 and a molecular weight of 424.76 g/mol. Its IUPAC name is [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120752530
Molecular FormulaC16H24Cl3N5O2
Molecular Weight424.76 g/mol
Exact Mass423.10
IUPAC Name[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(CCOc3ccc(Cl)cc3)CC2)no1
InChIInChI=1S/C16H22ClN5O2.2ClH/c17-13-1-3-14(4-2-13)23-10-9-21-5-7-22(8-6-21)12-15-19-16(11-18)24-20-15;;/h1-4H,5-12,18H2;2*1H
InChIKeyWXRNJQGVOKEIHX-UHFFFAOYSA-N
XLogP2.22
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120750981
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 120751085
[3-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752523
[3-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752608
[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752157
[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752507
[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752944
[3-[[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753028
5-[(1S)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 52909116
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120752530) is [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nc(CN2CCN(CCOc3ccc(Cl)cc3)CC2)no1.
What is the InChIKey of [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is WXRNJQGVOKEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2.2ClH/c17-13-1-3-14(4-2-13)23-10-9-21-5-7-22(8-6-21)12-15-19-16(11-18)24-20-15;;/h1-4H,5-12,18H2;2*1H.
What are the key properties of [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 424.76 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120752530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).