2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide

C25H36N4O2+2 — CID 8917294

IUPAC2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(Cc1ccccc1)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H34N4O2/c1-4-29(17-22-11-6-5-7-12-22)24(31)19-28-15-13-27(14-16-28)18-23(30)26-25-20(2)9-8-10-21(25)3/h5-12H,4,13-19H2,1-3H3,(H,26,30)/p+2
InChIKeyAXYMBOIQZGLNDL-UHFFFAOYSA-P
MW424.59 g/mol
LogP0.07
Rot. Bonds8

About 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 8917294) has the molecular formula C25H36N4O2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID8917294
Molecular FormulaC25H36N4O2+2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(Cc1ccccc1)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H34N4O2/c1-4-29(17-22-11-6-5-7-12-22)24(31)19-28-15-13-27(14-16-28)18-23(30)26-25-20(2)9-8-10-21(25)3/h5-12H,4,13-19H2,1-3H3,(H,26,30)/p+2
InChIKeyAXYMBOIQZGLNDL-UHFFFAOYSA-P
XLogP0.07
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435845
(2S)-N-benzyl-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-ethylpropanamide
CID 9221814
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
CID 8692384
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N',N'-dibenzyl-N-(2,6-dimethylphenyl)oxamide
CID 108523708
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 8917294) is 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide is CCN(Cc1ccccc1)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is AXYMBOIQZGLNDL-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H34N4O2/c1-4-29(17-22-11-6-5-7-12-22)24(31)19-28-15-13-27(14-16-28)18-23(30)26-25-20(2)9-8-10-21(25)3/h5-12H,4,13-19H2,1-3H3,(H,26,30)/p+2.
What are the key properties of 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 424.59 g/mol, XLogP of 0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 8917294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).