2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide

C16H23N4O4+ — CID 9339893

IUPAC2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O4/c1-12(21)13-4-5-14(15(10-13)20(23)24)19-8-6-18(7-9-19)11-16(22)17(2)3/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeySOXBITVURARHIT-UHFFFAOYSA-O
MW335.38 g/mol
LogP-0.41
Rot. Bonds5

About 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide

2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide (PubChem CID 9339893) has the molecular formula C16H23N4O4+ and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
PubChem CID9339893
Molecular FormulaC16H23N4O4+
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Name2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O4/c1-12(21)13-4-5-14(15(10-13)20(23)24)19-8-6-18(7-9-19)11-16(22)17(2)3/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeySOXBITVURARHIT-UHFFFAOYSA-O
XLogP-0.41
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 56805703
1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide (CID 9339893) is 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The InChIKey is SOXBITVURARHIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O4/c1-12(21)13-4-5-14(15(10-13)20(23)24)19-8-6-18(7-9-19)11-16(22)17(2)3/h4-5,10H,6-9,11H2,1-3H3/p+1.
What are the key properties of 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide has a molecular weight of 335.38 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 9339893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).