1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium

C19H20N3O2+ — CID 7366059

IUPAC1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](CC#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H19N3O2/c23-22(24)19-10-8-18(9-11-19)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,12-16H2/p+1
InChIKeyAZBZJCUZHXIGAC-UHFFFAOYSA-O
MW322.39 g/mol
LogP1.35
Rot. Bonds3

About 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium

1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium (PubChem CID 7366059) has the molecular formula C19H20N3O2+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
PubChem CID7366059
Molecular FormulaC19H20N3O2+
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](CC#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H19N3O2/c23-22(24)19-10-8-18(9-11-19)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,12-16H2/p+1
InChIKeyAZBZJCUZHXIGAC-UHFFFAOYSA-O
XLogP1.35
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium?
The IUPAC name of 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium (CID 7366059) is 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium?
The canonical SMILES for 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium is O=[N+]([O-])c1ccc(N2CC[NH+](CC#Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium?
The InChIKey is AZBZJCUZHXIGAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O2/c23-22(24)19-10-8-18(9-11-19)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,12-16H2/p+1.
What are the key properties of 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium?
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium has a molecular weight of 322.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium is sourced from PubChem (CID 7366059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).