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

C16H31Cl2N5O3 — CID 119896112

IUPAC1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCCOC(C)c1noc(CN2CCN(C(=O)CCCNC)CC2)n1.Cl.Cl
InChIInChI=1S/C16H29N5O3.2ClH/c1-4-23-13(2)16-18-14(24-19-16)12-20-8-10-21(11-9-20)15(22)6-5-7-17-3;;/h13,17H,4-12H2,1-3H3;2*1H
InChIKeyLWIGKCYREXUVCI-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.65
Rot. Bonds9

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

1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (PubChem CID 119896112) has the molecular formula C16H31Cl2N5O3 and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
PubChem CID119896112
Molecular FormulaC16H31Cl2N5O3
Molecular Weight412.36 g/mol
Exact Mass411.18
IUPAC Name1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCCOC(C)c1noc(CN2CCN(C(=O)CCCNC)CC2)n1.Cl.Cl
InChIInChI=1S/C16H29N5O3.2ClH/c1-4-23-13(2)16-18-14(24-19-16)12-20-8-10-21(11-9-20)15(22)6-5-7-17-3;;/h13,17H,4-12H2,1-3H3;2*1H
InChIKeyLWIGKCYREXUVCI-UHFFFAOYSA-N
XLogP1.65
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982913
(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
(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
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-4-(methylamino)butan-1-one
CID 119882437
3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119954126
(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
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 111434599
[(1S,3S)-3-aminocyclopentyl]-[4-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 125147274
[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119896150
5-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 71988766
4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119881727

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (CID 119896112) is 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is CCOC(C)c1noc(CN2CCN(C(=O)CCCNC)CC2)n1.Cl.Cl.
What is the InChIKey of 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The InChIKey is LWIGKCYREXUVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3.2ClH/c1-4-23-13(2)16-18-14(24-19-16)12-20-8-10-21(11-9-20)15(22)6-5-7-17-3;;/h13,17H,4-12H2,1-3H3;2*1H.
What are the key properties of 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride has a molecular weight of 412.36 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 119896112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).