ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate

C19H26N2O6 — CID 108567802

IUPACethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1
InChIInChI=1S/C19H26N2O6/c1-4-27-17(23)9-8-16(22)20-10-12-21(13-11-20)19(24)18-14(25-2)6-5-7-15(18)26-3/h5-7H,4,8-13H2,1-3H3
InChIKeyXPEBWZUCGONVBF-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.33
Rot. Bonds7

About ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 108567802) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID108567802
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nameethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1
InChIInChI=1S/C19H26N2O6/c1-4-27-17(23)9-8-16(22)20-10-12-21(13-11-20)19(24)18-14(25-2)6-5-7-15(18)26-3/h5-7H,4,8-13H2,1-3H3
InChIKeyXPEBWZUCGONVBF-UHFFFAOYSA-N
XLogP1.33
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(diethylamino)-1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603433
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 108533983
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
ethyl 4-[1-(2,6-dimethoxybenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 126029620
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
ethyl 4-[2-[(2,6-dimethoxybenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 110285411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate (CID 108567802) is ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1.
What is the InChIKey of ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is XPEBWZUCGONVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-4-27-17(23)9-8-16(22)20-10-12-21(13-11-20)19(24)18-14(25-2)6-5-7-15(18)26-3/h5-7H,4,8-13H2,1-3H3.
What are the key properties of ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 378.43 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 108567802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).