2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide

C23H32N4O2+2 — CID 9435717

IUPAC2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C23H30N4O2/c1-17-7-9-20(10-8-17)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(2)5-4-6-19(23)3/h4-10H,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2
InChIKeyLBMZQVQLHHAXIX-UHFFFAOYSA-P
MW396.54 g/mol
LogP-0.03
Rot. Bonds6

About 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 9435717) has the molecular formula C23H32N4O2+2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID9435717
Molecular FormulaC23H32N4O2+2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C23H30N4O2/c1-17-7-9-20(10-8-17)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(2)5-4-6-19(23)3/h4-10H,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2
InChIKeyLBMZQVQLHHAXIX-UHFFFAOYSA-P
XLogP-0.03
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435957
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435795
N-(2,6-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-ium-1-yl]acetamide
CID 7435645
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
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-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide (CID 9435717) is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is LBMZQVQLHHAXIX-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H30N4O2/c1-17-7-9-20(10-8-17)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(2)5-4-6-19(23)3/h4-10H,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2.
What are the key properties of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 396.54 g/mol, XLogP of -0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 9435717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).