methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate

C21H26N2O5 — CID 55827793

IUPACmethyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCN(C(=O)c3cc(C)oc3C)CC2)cc1
InChIInChI=1S/C21H26N2O5/c1-15-14-19(16(2)28-15)20(24)23-10-8-22(9-11-23)12-13-27-18-6-4-17(5-7-18)21(25)26-3/h4-7,14H,8-13H2,1-3H3
InChIKeyGISMACVGHOQETH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate

methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate (PubChem CID 55827793) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate
PubChem CID55827793
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCN(C(=O)c3cc(C)oc3C)CC2)cc1
InChIInChI=1S/C21H26N2O5/c1-15-14-19(16(2)28-15)20(24)23-10-8-22(9-11-23)12-13-27-18-6-4-17(5-7-18)21(25)26-3/h4-7,14H,8-13H2,1-3H3
InChIKeyGISMACVGHOQETH-UHFFFAOYSA-N
XLogP2.52
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
[4-(3-aminopropyl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 43251237
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
(3,5-dimethoxyphenyl)-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32824162
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
(2,5-dimethylfuran-3-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 78802306
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 31112745
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157
(2-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate (CID 55827793) is methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCN2CCN(C(=O)c3cc(C)oc3C)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate?
The InChIKey is GISMACVGHOQETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-15-14-19(16(2)28-15)20(24)23-10-8-22(9-11-23)12-13-27-18-6-4-17(5-7-18)21(25)26-3/h4-7,14H,8-13H2,1-3H3.
What are the key properties of methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate?
methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 55827793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).