N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide

C22H27FN3O2+ — CID 9021616

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O2/c1-16-5-3-6-17(2)22(16)24-20(27)15-25-9-11-26(12-10-25)21(28)14-18-7-4-8-19(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyWWPXPPHPLHVNSH-UHFFFAOYSA-O
MW384.48 g/mol
LogP1.35
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9021616) has the molecular formula C22H27FN3O2+ and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9021616
Molecular FormulaC22H27FN3O2+
Molecular Weight384.48 g/mol
Exact Mass384.21
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O2/c1-16-5-3-6-17(2)22(16)24-20(27)15-25-9-11-26(12-10-25)21(28)14-18-7-4-8-19(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyWWPXPPHPLHVNSH-UHFFFAOYSA-O
XLogP1.35
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9021448
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435845
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021512
2-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide (CID 9021616) is N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is WWPXPPHPLHVNSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26FN3O2/c1-16-5-3-6-17(2)22(16)24-20(27)15-25-9-11-26(12-10-25)21(28)14-18-7-4-8-19(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).