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

C17H27Cl2N5O3 — CID 120752507

IUPAC[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCOc1ccc(OC)c(CN2CCN(Cc3noc(CN)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C17H25N5O3.2ClH/c1-23-14-3-4-15(24-2)13(9-14)11-21-5-7-22(8-6-21)12-16-19-17(10-18)25-20-16;;/h3-4,9H,5-8,10-12,18H2,1-2H3;2*1H
InChIKeyJUMDJROCYBFRFU-UHFFFAOYSA-N
MW420.34 g/mol
LogP1.71
Rot. Bonds7

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

[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120752507) has the molecular formula C17H27Cl2N5O3 and a molecular weight of 420.34 g/mol. Its IUPAC name is [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120752507
Molecular FormulaC17H27Cl2N5O3
Molecular Weight420.34 g/mol
Exact Mass419.15
IUPAC Name[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCOc1ccc(OC)c(CN2CCN(Cc3noc(CN)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C17H25N5O3.2ClH/c1-23-14-3-4-15(24-2)13(9-14)11-21-5-7-22(8-6-21)12-16-19-17(10-18)25-20-16;;/h3-4,9H,5-8,10-12,18H2,1-2H3;2*1H
InChIKeyJUMDJROCYBFRFU-UHFFFAOYSA-N
XLogP1.71
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751433
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752473
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752530
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 51051991
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55432683
1-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine
CID 771905
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 90601970

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120752507) is [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is COc1ccc(OC)c(CN2CCN(Cc3noc(CN)n3)CC2)c1.Cl.Cl.
What is the InChIKey of [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is JUMDJROCYBFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3.2ClH/c1-23-14-3-4-15(24-2)13(9-14)11-21-5-7-22(8-6-21)12-16-19-17(10-18)25-20-16;;/h3-4,9H,5-8,10-12,18H2,1-2H3;2*1H.
What are the key properties of [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120752507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).