2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide

C21H24N3O4+ — CID 7243136

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)16-2-5-18(6-3-16)24-10-8-23(9-11-24)13-21(26)22-17-4-7-19-20(12-17)28-14-27-19/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)/p+1
InChIKeyNDSROWUBXABBPK-UHFFFAOYSA-O
MW382.44 g/mol
LogP0.96
Rot. Bonds5

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 7243136) has the molecular formula C21H24N3O4+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID7243136
Molecular FormulaC21H24N3O4+
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)16-2-5-18(6-3-16)24-10-8-23(9-11-24)13-21(26)22-17-4-7-19-20(12-17)28-14-27-19/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)/p+1
InChIKeyNDSROWUBXABBPK-UHFFFAOYSA-O
XLogP0.96
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1443738
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 8005789
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7594281
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2656293
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8015411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 7243136) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is NDSROWUBXABBPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)16-2-5-18(6-3-16)24-10-8-23(9-11-24)13-21(26)22-17-4-7-19-20(12-17)28-14-27-19/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)/p+1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 382.44 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 7243136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).