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

C20H25N4O3+ — CID 8590909

IUPACN-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C20H24N4O3/c1-15-3-8-19(16(2)13-15)21-20(25)14-22-9-11-23(12-10-22)17-4-6-18(7-5-17)24(26)27/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)/p+1
InChIKeyBAKARYIICKYUSQ-UHFFFAOYSA-O
MW369.45 g/mol
LogP1.56
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8590909) has the molecular formula C20H25N4O3+ and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8590909
Molecular FormulaC20H25N4O3+
Molecular Weight369.45 g/mol
Exact Mass369.19
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C20H24N4O3/c1-15-3-8-19(16(2)13-15)21-20(25)14-22-9-11-23(12-10-22)17-4-6-18(7-5-17)24(26)27/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)/p+1
InChIKeyBAKARYIICKYUSQ-UHFFFAOYSA-O
XLogP1.56
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.56
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-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590924
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7016919
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7826020
N-(2-bromo-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 5038934
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
CID 2409066
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (CID 8590909) is N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is BAKARYIICKYUSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O3/c1-15-3-8-19(16(2)13-15)21-20(25)14-22-9-11-23(12-10-22)17-4-6-18(7-5-17)24(26)27/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)/p+1.
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 369.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8590909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).