1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione

C22H32N2O6 — CID 108534384

IUPAC1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
SMILESCCOc1cc(C(=O)N2CCN(C(=O)CCC(C)=O)CC2)cc(OCC)c1OCC
InChIInChI=1S/C22H32N2O6/c1-5-28-18-14-17(15-19(29-6-2)21(18)30-7-3)22(27)24-12-10-23(11-13-24)20(26)9-8-16(4)25/h14-15H,5-13H2,1-4H3
InChIKeyXTLMPMXFPIDVCC-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.54
Rot. Bonds10

About 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione

1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione (PubChem CID 108534384) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
PubChem CID108534384
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
SMILESCCOc1cc(C(=O)N2CCN(C(=O)CCC(C)=O)CC2)cc(OCC)c1OCC
InChIInChI=1S/C22H32N2O6/c1-5-28-18-14-17(15-19(29-6-2)21(18)30-7-3)22(27)24-12-10-23(11-13-24)20(26)9-8-16(4)25/h14-15H,5-13H2,1-4H3
InChIKeyXTLMPMXFPIDVCC-UHFFFAOYSA-N
XLogP2.54
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544633
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
2,2-dichloro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108564107
1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea
CID 108564112
1-(3-methoxyphenyl)-3-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110180814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione (CID 108534384) is 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione is CCOc1cc(C(=O)N2CCN(C(=O)CCC(C)=O)CC2)cc(OCC)c1OCC.
What is the InChIKey of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione?
The InChIKey is XTLMPMXFPIDVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-5-28-18-14-17(15-19(29-6-2)21(18)30-7-3)22(27)24-12-10-23(11-13-24)20(26)9-8-16(4)25/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione?
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione has a molecular weight of 420.51 g/mol, XLogP of 2.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108534384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).