2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

C22H27ClN3O2+ — CID 8591576

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-16(20-5-3-4-6-21(20)23)24-22(28)15-25-11-13-26(14-12-25)19-9-7-18(8-10-19)17(2)27/h3-10,16H,11-15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1
InChIKeyCSGMVQONCXDLON-INIZCTEOSA-O
MW400.93 g/mol
LogP2.12
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 8591576) has the molecular formula C22H27ClN3O2+ and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
PubChem CID8591576
Molecular FormulaC22H27ClN3O2+
Molecular Weight400.93 g/mol
Exact Mass400.18
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-16(20-5-3-4-6-21(20)23)24-22(28)15-25-11-13-26(14-12-25)19-9-7-18(8-10-19)17(2)27/h3-10,16H,11-15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1
InChIKeyCSGMVQONCXDLON-INIZCTEOSA-O
XLogP2.12
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8902485
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
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-[(2,4-dichlorophenyl)methyl]acetamide
CID 8591792
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 8591784
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (CID 8591576) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The InChIKey is CSGMVQONCXDLON-INIZCTEOSA-O. The full InChI is InChI=1S/C22H26ClN3O2/c1-16(20-5-3-4-6-21(20)23)24-22(28)15-25-11-13-26(14-12-25)19-9-7-18(8-10-19)17(2)27/h3-10,16H,11-15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 400.93 g/mol, XLogP of 2.12, 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-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8591576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).