1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one

C19H28N2O4 — CID 110818045

IUPAC1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1
InChIInChI=1S/C19H28N2O4/c1-5-14(6-2)18(22)20-10-12-21(13-11-20)19(23)17-15(24-3)8-7-9-16(17)25-4/h7-9,14H,5-6,10-13H2,1-4H3
InChIKeyOALNWSMCFDWCCR-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.42
Rot. Bonds6

About 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 110818045) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID110818045
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1
InChIInChI=1S/C19H28N2O4/c1-5-14(6-2)18(22)20-10-12-21(13-11-20)19(23)17-15(24-3)8-7-9-16(17)25-4/h7-9,14H,5-6,10-13H2,1-4H3
InChIKeyOALNWSMCFDWCCR-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
2-ethyl-1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110818064
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074998
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108567802
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 108533941
3-(diethylamino)-1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603433
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801762
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 108536569
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 110818045) is 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1.
What is the InChIKey of 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is OALNWSMCFDWCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-14(6-2)18(22)20-10-12-21(13-11-20)19(23)17-15(24-3)8-7-9-16(17)25-4/h7-9,14H,5-6,10-13H2,1-4H3.
What are the key properties of 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 348.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 110818045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).