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

C22H29FN4O2+2 — CID 9435761

IUPAC2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C22H27FN4O2/c1-16-6-5-7-17(2)22(16)25-21(29)15-27-12-10-26(11-13-27)14-20(28)24-19-9-4-3-8-18(19)23/h3-9H,10-15H2,1-2H3,(H,24,28)(H,25,29)/p+2
InChIKeyDUOKJTJTVNBUSM-UHFFFAOYSA-P
MW400.50 g/mol
LogP-0.20
Rot. Bonds6

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

2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 9435761) has the molecular formula C22H29FN4O2+2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID9435761
Molecular FormulaC22H29FN4O2+2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C22H27FN4O2/c1-16-6-5-7-17(2)22(16)25-21(29)15-27-12-10-26(11-13-27)14-20(28)24-19-9-4-3-8-18(19)23/h3-9H,10-15H2,1-2H3,(H,24,28)(H,25,29)/p+2
InChIKeyDUOKJTJTVNBUSM-UHFFFAOYSA-P
XLogP-0.20
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9435262
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
2-(2,6-dimethylanilino)-N-(2-fluorophenyl)acetamide
CID 54818107
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
2-[4-(2,6-difluorobenzoyl)piperazin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 5072019
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide (CID 9435761) is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is DUOKJTJTVNBUSM-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27FN4O2/c1-16-6-5-7-17(2)22(16)25-21(29)15-27-12-10-26(11-13-27)14-20(28)24-19-9-4-3-8-18(19)23/h3-9H,10-15H2,1-2H3,(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-(2-fluorophenyl)acetamide?
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of -0.20, 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-(2-fluorophenyl)acetamide is sourced from PubChem (CID 9435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).