2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

C21H27N4O3+ — CID 8590814

IUPAC2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-17(18-5-3-2-4-6-18)15-22-21(26)16-23-11-13-24(14-12-23)19-7-9-20(10-8-19)25(27)28/h2-10,17H,11-16H2,1H3,(H,22,26)/p+1/t17-/m1/s1
InChIKeyLQGYFTRZOQMTNW-QGZVFWFLSA-O
MW383.47 g/mol
LogP1.22
Rot. Bonds7

About 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 8590814) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID8590814
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-17(18-5-3-2-4-6-18)15-22-21(26)16-23-11-13-24(14-12-23)19-7-9-20(10-8-19)25(27)28/h2-10,17H,11-16H2,1H3,(H,22,26)/p+1/t17-/m1/s1
InChIKeyLQGYFTRZOQMTNW-QGZVFWFLSA-O
XLogP1.22
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.22
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-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590924
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8744416
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 8590814) is 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is C[C@H](CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is LQGYFTRZOQMTNW-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-17(18-5-3-2-4-6-18)15-22-21(26)16-23-11-13-24(14-12-23)19-7-9-20(10-8-19)25(27)28/h2-10,17H,11-16H2,1H3,(H,22,26)/p+1/t17-/m1/s1.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 1.22, 7 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-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 8590814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).