1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one

C21H32N2O5 — CID 108567965

IUPAC1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C21H32N2O5/c1-5-9-19(24)22-10-12-23(13-11-22)21(25)16-14-17(26-6-2)20(28-8-4)18(15-16)27-7-3/h14-15H,5-13H2,1-4H3
InChIKeyPWXAFBNDSCOMHQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.97
Rot. Bonds9

About 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one

1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108567965) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108567965
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C21H32N2O5/c1-5-9-19(24)22-10-12-23(13-11-22)21(25)16-14-17(26-6-2)20(28-8-4)18(15-16)27-7-3/h14-15H,5-13H2,1-4H3
InChIKeyPWXAFBNDSCOMHQ-UHFFFAOYSA-N
XLogP2.97
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
CID 108534384
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
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
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108568632
methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one (CID 108567965) is 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1.
What is the InChIKey of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is PWXAFBNDSCOMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-5-9-19(24)22-10-12-23(13-11-22)21(25)16-14-17(26-6-2)20(28-8-4)18(15-16)27-7-3/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one?
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 392.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108567965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).