2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

C22H29FN4O2+2 — CID 8719133

IUPAC2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCN(Cc1ccccc1)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN4O2/c1-25(15-18-5-3-2-4-6-18)22(29)17-27-13-11-26(12-14-27)16-21(28)24-20-9-7-19(23)8-10-20/h2-10H,11-17H2,1H3,(H,24,28)/p+2
InChIKeyVOHOSKLGEXLRBW-UHFFFAOYSA-P
MW400.50 g/mol
LogP-0.79
Rot. Bonds7

About 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 8719133) has the molecular formula C22H29FN4O2+2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID8719133
Molecular FormulaC22H29FN4O2+2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCN(Cc1ccccc1)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN4O2/c1-25(15-18-5-3-2-4-6-18)22(29)17-27-13-11-26(12-14-27)16-21(28)24-20-9-7-19(23)8-10-20/h2-10H,11-17H2,1H3,(H,24,28)/p+2
InChIKeyVOHOSKLGEXLRBW-UHFFFAOYSA-P
XLogP-0.79
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719175
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
CID 9435923
N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435845
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
2-[4-[(2-ethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719288
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812376
[2-(4-fluoroanilino)-2-oxoethyl]-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylazanium
CID 9253030
methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108946152
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (CID 8719133) is 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is CN(Cc1ccccc1)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is VOHOSKLGEXLRBW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27FN4O2/c1-25(15-18-5-3-2-4-6-18)22(29)17-27-13-11-26(12-14-27)16-21(28)24-20-9-7-19(23)8-10-20/h2-10H,11-17H2,1H3,(H,24,28)/p+2.
What are the key properties of 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 8719133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).