2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide

C24H34N4O2+2 — CID 9435166

IUPAC2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-4-20-8-10-21(11-9-20)25-23(29)16-27-12-14-28(15-13-27)17-24(30)26-22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3,(H,25,29)(H,26,30)/p+2
InChIKeyJMQFULRUYYQMCR-UHFFFAOYSA-P
MW410.56 g/mol
LogP0.23
Rot. Bonds7

About 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 9435166) has the molecular formula C24H34N4O2+2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
PubChem CID9435166
Molecular FormulaC24H34N4O2+2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-4-20-8-10-21(11-9-20)25-23(29)16-27-12-14-28(15-13-27)17-24(30)26-22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3,(H,25,29)(H,26,30)/p+2
InChIKeyJMQFULRUYYQMCR-UHFFFAOYSA-P
XLogP0.23
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435200
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8694641
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-N-(4-ethylphenyl)benzamide
CID 9106065

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide (CID 9435166) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is JMQFULRUYYQMCR-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H32N4O2/c1-4-20-8-10-21(11-9-20)25-23(29)16-27-12-14-28(15-13-27)17-24(30)26-22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3,(H,25,29)(H,26,30)/p+2.
What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide?
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 410.56 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 9435166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).