2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide

C19H20ClN4O4+ — CID 9223655

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O4/c20-15-6-7-17(24(27)28)16(12-15)21-18(25)13-22-8-10-23(11-9-22)19(26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,25)/p+1
InChIKeyDIANPMLBGLHONX-UHFFFAOYSA-O
MW403.85 g/mol
LogP1.23
Rot. Bonds5

About 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide

2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide (PubChem CID 9223655) has the molecular formula C19H20ClN4O4+ and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
PubChem CID9223655
Molecular FormulaC19H20ClN4O4+
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O4/c20-15-6-7-17(24(27)28)16(12-15)21-18(25)13-22-8-10-23(11-9-22)19(26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,25)/p+1
InChIKeyDIANPMLBGLHONX-UHFFFAOYSA-O
XLogP1.23
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 51.23
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

N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021440
methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
CID 9223118
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide (CID 9223655) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide is O=C(C[NH+]1CCN(C(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The InChIKey is DIANPMLBGLHONX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN4O4/c20-15-6-7-17(24(27)28)16(12-15)21-18(25)13-22-8-10-23(11-9-22)19(26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,25)/p+1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide has a molecular weight of 403.85 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 9223655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).