3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride

C18H34Cl2N6O3 — CID 120982913

IUPAC3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCCOC(C)c1noc(CN2CCN(CCC(=O)N3CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C18H32N6O3.2ClH/c1-3-26-15(2)18-20-16(27-21-18)14-23-12-10-22(11-13-23)7-4-17(25)24-8-5-19-6-9-24;;/h15,19H,3-14H2,1-2H3;2*1H
InChIKeyBXQSOCBTVSHWSH-UHFFFAOYSA-N
MW453.42 g/mol
LogP0.95
Rot. Bonds8

About 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride

3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982913) has the molecular formula C18H34Cl2N6O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982913
Molecular FormulaC18H34Cl2N6O3
Molecular Weight453.42 g/mol
Exact Mass452.21
IUPAC Name3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCCOC(C)c1noc(CN2CCN(CCC(=O)N3CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C18H32N6O3.2ClH/c1-3-26-15(2)18-20-16(27-21-18)14-23-12-10-22(11-13-23)7-4-17(25)24-8-5-19-6-9-24;;/h15,19H,3-14H2,1-2H3;2*1H
InChIKeyBXQSOCBTVSHWSH-UHFFFAOYSA-N
XLogP0.95
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119896112
(2R)-2-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896128
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119896150
[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119896103
(2S)-2-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119896131
3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119954126
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 111434599
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 136528767
5-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 71988766
2-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-ol
CID 111489365
[(1S,3S)-3-aminocyclopentyl]-[4-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 125147274

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982913) is 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is CCOC(C)c1noc(CN2CCN(CCC(=O)N3CCNCC3)CC2)n1.Cl.Cl.
What is the InChIKey of 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is BXQSOCBTVSHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O3.2ClH/c1-3-26-15(2)18-20-16(27-21-18)14-23-12-10-22(11-13-23)7-4-17(25)24-8-5-19-6-9-24;;/h15,19H,3-14H2,1-2H3;2*1H.
What are the key properties of 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 453.42 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).