2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide

C20H24ClN4O3+ — CID 9338756

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H23ClN4O3/c1-14-4-3-5-17(15(14)2)22-20(26)13-23-8-10-24(11-9-23)18-7-6-16(21)12-19(18)25(27)28/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)/p+1
InChIKeyFTZZHHRFEUWZDG-UHFFFAOYSA-O
MW403.89 g/mol
LogP2.21
Rot. Bonds5

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 9338756) has the molecular formula C20H24ClN4O3+ and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID9338756
Molecular FormulaC20H24ClN4O3+
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H23ClN4O3/c1-14-4-3-5-17(15(14)2)22-20(26)13-23-8-10-24(11-9-23)18-7-6-16(21)12-19(18)25(27)28/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)/p+1
InChIKeyFTZZHHRFEUWZDG-UHFFFAOYSA-O
XLogP2.21
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9338213
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
2-(4-chloro-2-nitrophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 26216842
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7059996
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 9338756) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is FTZZHHRFEUWZDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN4O3/c1-14-4-3-5-17(15(14)2)22-20(26)13-23-8-10-24(11-9-23)18-7-6-16(21)12-19(18)25(27)28/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)/p+1.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 403.89 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 9338756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).