2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide

C18H21N4O3+ — CID 8590885

IUPAC2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
SMILESO=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccc1
InChIInChI=1S/C18H20N4O3/c23-18(19-15-4-2-1-3-5-15)14-20-10-12-21(13-11-20)16-6-8-17(9-7-16)22(24)25/h1-9H,10-14H2,(H,19,23)/p+1
InChIKeyFFIKXIWKKIXFJT-UHFFFAOYSA-O
MW341.39 g/mol
LogP0.94
Rot. Bonds5

About 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide

2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide (PubChem CID 8590885) has the molecular formula C18H21N4O3+ and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
PubChem CID8590885
Molecular FormulaC18H21N4O3+
Molecular Weight341.39 g/mol
Exact Mass341.16
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
SMILESO=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccc1
InChIInChI=1S/C18H20N4O3/c23-18(19-15-4-2-1-3-5-15)14-20-10-12-21(13-11-20)16-6-8-17(9-7-16)22(24)25/h1-9H,10-14H2,(H,19,23)/p+1
InChIKeyFFIKXIWKKIXFJT-UHFFFAOYSA-O
XLogP0.94
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7826020
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590924
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688681
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide (CID 8590885) is 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide is O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
The InChIKey is FFIKXIWKKIXFJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O3/c23-18(19-15-4-2-1-3-5-15)14-20-10-12-21(13-11-20)16-6-8-17(9-7-16)22(24)25/h1-9H,10-14H2,(H,19,23)/p+1.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide has a molecular weight of 341.39 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide is sourced from PubChem (CID 8590885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).