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

C16H25N4O3+ — CID 8590984

IUPACN-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC(C)CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N4O3/c1-13(2)11-17-16(21)12-18-7-9-19(10-8-18)14-3-5-15(6-4-14)20(22)23/h3-6,13H,7-12H2,1-2H3,(H,17,21)/p+1
InChIKeyHYDXRIDADIJXNY-UHFFFAOYSA-O
MW321.40 g/mol
LogP0.07
Rot. Bonds6

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

N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8590984) has the molecular formula C16H25N4O3+ and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8590984
Molecular FormulaC16H25N4O3+
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC NameN-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC(C)CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N4O3/c1-13(2)11-17-16(21)12-18-7-9-19(10-8-18)14-3-5-15(6-4-14)20(22)23/h3-6,13H,7-12H2,1-2H3,(H,17,21)/p+1
InChIKeyHYDXRIDADIJXNY-UHFFFAOYSA-O
XLogP0.07
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.07
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'}

Analyze N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide 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

2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
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
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7826020
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (CID 8590984) is N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is CC(C)CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is HYDXRIDADIJXNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N4O3/c1-13(2)11-17-16(21)12-18-7-9-19(10-8-18)14-3-5-15(6-4-14)20(22)23/h3-6,13H,7-12H2,1-2H3,(H,17,21)/p+1.
What are the key properties of N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8590984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).