2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone

C17H28N2O4+2 — CID 2407018

IUPAC2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCC[NH+]1CC[NH+](CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O4/c1-5-18-6-8-19(9-7-18)12-14(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h10-11H,5-9,12H2,1-4H3/p+2
InChIKeyIWIRCWRIIWVQQS-UHFFFAOYSA-P
MW324.42 g/mol
LogP-1.30
Rot. Bonds7

About 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone

2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 2407018) has the molecular formula C17H28N2O4+2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID2407018
Molecular FormulaC17H28N2O4+2
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCC[NH+]1CC[NH+](CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O4/c1-5-18-6-8-19(9-7-18)12-14(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h10-11H,5-9,12H2,1-4H3/p+2
InChIKeyIWIRCWRIIWVQQS-UHFFFAOYSA-P
XLogP-1.30
TPSA53.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
CID 7721812
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(3,4,5-trimethoxyphenyl)hex-4-yn-1-one
CID 115801613
2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8680151
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110185724
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 10972757

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone (CID 2407018) is 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone is CC[NH+]1CC[NH+](CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is IWIRCWRIIWVQQS-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H26N2O4/c1-5-18-6-8-19(9-7-18)12-14(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h10-11H,5-9,12H2,1-4H3/p+2.
What are the key properties of 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 324.42 g/mol, XLogP of -1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 2407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).