2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide

C22H27ClN3O2+ — CID 9022344

IUPAC2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClN3O2/c1-2-17-7-4-6-10-20(17)24-21(27)16-25-11-13-26(14-12-25)22(28)15-18-8-3-5-9-19(18)23/h3-10H,2,11-16H2,1H3,(H,24,27)/p+1
InChIKeyKBOQAPMININFJA-UHFFFAOYSA-O
MW400.93 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 9022344) has the molecular formula C22H27ClN3O2+ and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID9022344
Molecular FormulaC22H27ClN3O2+
Molecular Weight400.93 g/mol
Exact Mass400.18
IUPAC Name2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClN3O2/c1-2-17-7-4-6-10-20(17)24-21(27)16-25-11-13-26(14-12-25)22(28)15-18-8-3-5-9-19(18)23/h3-10H,2,11-16H2,1H3,(H,24,27)/p+1
InChIKeyKBOQAPMININFJA-UHFFFAOYSA-O
XLogP1.81
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9370381
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9022310
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-(2-ethylphenyl)-2-[4-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9370252
N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9111340
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442
N-(2-ethylphenyl)-2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (CID 9022344) is 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is KBOQAPMININFJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClN3O2/c1-2-17-7-4-6-10-20(17)24-21(27)16-25-11-13-26(14-12-25)22(28)15-18-8-3-5-9-19(18)23/h3-10H,2,11-16H2,1H3,(H,24,27)/p+1.
What are the key properties of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 400.93 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 9022344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).