3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride

C18H25ClN4O3 — CID 119470613

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCNCC3C)n2)cc1.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-3-24-15-6-4-14(5-7-15)18-20-16(25-21-18)8-9-17(23)22-11-10-19-12-13(22)2;/h4-7,13,19H,3,8-12H2,1-2H3;1H
InChIKeyILPAPTSKVLUCOP-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.31
Rot. Bonds6

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 119470613) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID119470613
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCNCC3C)n2)cc1.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-3-24-15-6-4-14(5-7-15)18-20-16(25-21-18)8-9-17(23)22-11-10-19-12-13(22)2;/h4-7,13,19H,3,8-12H2,1-2H3;1H
InChIKeyILPAPTSKVLUCOP-UHFFFAOYSA-N
XLogP2.31
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylpiperazin-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119472580
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119471174
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide
CID 119425088
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95592205
4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216683
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 129469084

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 119470613) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is CCOc1ccc(-c2noc(CCC(=O)N3CCNCC3C)n2)cc1.Cl.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is ILPAPTSKVLUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.ClH/c1-3-24-15-6-4-14(5-7-15)18-20-16(25-21-18)8-9-17(23)22-11-10-19-12-13(22)2;/h4-7,13,19H,3,8-12H2,1-2H3;1H.
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119470613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).