2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide

C21H24Cl2N3O2+ — CID 8591792

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23Cl2N3O2/c1-15(27)16-3-6-19(7-4-16)26-10-8-25(9-11-26)14-21(28)24-13-17-2-5-18(22)12-20(17)23/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)/p+1
InChIKeyWOUWIHSIOCDBNC-UHFFFAOYSA-O
MW421.35 g/mol
LogP2.22
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide (PubChem CID 8591792) has the molecular formula C21H24Cl2N3O2+ and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
PubChem CID8591792
Molecular FormulaC21H24Cl2N3O2+
Molecular Weight421.35 g/mol
Exact Mass420.12
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23Cl2N3O2/c1-15(27)16-3-6-19(7-4-16)26-10-8-25(9-11-26)14-21(28)24-13-17-2-5-18(22)12-20(17)23/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)/p+1
InChIKeyWOUWIHSIOCDBNC-UHFFFAOYSA-O
XLogP2.22
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 8591784
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8528366
2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8896107
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587776
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8591746
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 8591576
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7830382
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide (CID 8591792) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide?
The InChIKey is WOUWIHSIOCDBNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-15(27)16-3-6-19(7-4-16)26-10-8-25(9-11-26)14-21(28)24-13-17-2-5-18(22)12-20(17)23/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)/p+1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide has a molecular weight of 421.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 8591792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).