2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

C24H30N3O3+ — CID 8591554

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C24H29N3O3/c1-18(28)21-8-10-22(11-9-21)27-14-12-26(13-15-27)17-24(30)25-23(19(2)29)16-20-6-4-3-5-7-20/h3-11,23H,12-17H2,1-2H3,(H,25,30)/p+1/t23-/m0/s1
InChIKeyOUNZJCXRFIRVEL-QHCPKHFHSA-O
MW408.52 g/mol
LogP0.91
Rot. Bonds8

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 8591554) has the molecular formula C24H30N3O3+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID8591554
Molecular FormulaC24H30N3O3+
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C24H29N3O3/c1-18(28)21-8-10-22(11-9-21)27-14-12-26(13-15-27)17-24(30)25-23(19(2)29)16-20-6-4-3-5-7-20/h3-11,23H,12-17H2,1-2H3,(H,25,30)/p+1/t23-/m0/s1
InChIKeyOUNZJCXRFIRVEL-QHCPKHFHSA-O
XLogP0.91
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8529954
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8591746
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496912
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
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-[(2S)-2-phenylpropyl]acetamide
CID 8591644
[(2R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475476
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 8591784
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9389885
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
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-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 8591554) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is OUNZJCXRFIRVEL-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H29N3O3/c1-18(28)21-8-10-22(11-9-21)27-14-12-26(13-15-27)17-24(30)25-23(19(2)29)16-20-6-4-3-5-7-20/h3-11,23H,12-17H2,1-2H3,(H,25,30)/p+1/t23-/m0/s1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 408.52 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 8591554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).