2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide

C21H36N4O2+2 — CID 8694641

IUPAC2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCCCCN(C)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C21H34N4O2/c1-5-6-10-23(4)21(27)16-25-13-11-24(12-14-25)15-20(26)22-19-9-7-8-17(2)18(19)3/h7-9H,5-6,10-16H2,1-4H3,(H,22,26)/p+2
InChIKeyKJEFUKWNZQHWSH-UHFFFAOYSA-P
MW376.55 g/mol
LogP-0.72
Rot. Bonds8

About 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 8694641) has the molecular formula C21H36N4O2+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID8694641
Molecular FormulaC21H36N4O2+2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCCCCN(C)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C21H34N4O2/c1-5-6-10-23(4)21(27)16-25-13-11-24(12-14-25)15-20(26)22-19-9-7-8-17(2)18(19)3/h7-9H,5-6,10-16H2,1-4H3,(H,22,26)/p+2
InChIKeyKJEFUKWNZQHWSH-UHFFFAOYSA-P
XLogP-0.72
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
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-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
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-(2-ethoxyphenyl)acetamide
CID 9435138
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9435166
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
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
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 27807926
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 8694641) is 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide is CCCCN(C)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1.
What is the InChIKey of 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is KJEFUKWNZQHWSH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H34N4O2/c1-5-6-10-23(4)21(27)16-25-13-11-24(12-14-25)15-20(26)22-19-9-7-8-17(2)18(19)3/h7-9H,5-6,10-16H2,1-4H3,(H,22,26)/p+2.
What are the key properties of 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 376.55 g/mol, XLogP of -0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 8694641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).