4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide

C21H24N4O4 — CID 55375511

IUPAC4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3cc(C)ccc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O4/c1-14-4-5-15(2)18(12-14)22-21(27)17-6-7-19(20(13-17)25(28)29)24-10-8-23(9-11-24)16(3)26/h4-7,12-13H,8-11H2,1-3H3,(H,22,27)
InChIKeyKFOIHNFMBYSUBJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.13
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide (PubChem CID 55375511) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
PubChem CID55375511
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3cc(C)ccc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O4/c1-14-4-5-15(2)18(12-14)22-21(27)17-6-7-19(20(13-17)25(28)29)24-10-8-23(9-11-24)16(3)26/h4-7,12-13H,8-11H2,1-3H3,(H,22,27)
InChIKeyKFOIHNFMBYSUBJ-UHFFFAOYSA-N
XLogP3.13
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
CID 23937573
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
CID 23881568
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
CID 119515216

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide (CID 55375511) is 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3cc(C)ccc3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide?
The InChIKey is KFOIHNFMBYSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14-4-5-15(2)18(12-14)22-21(27)17-6-7-19(20(13-17)25(28)29)24-10-8-23(9-11-24)16(3)26/h4-7,12-13H,8-11H2,1-3H3,(H,22,27).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide has a molecular weight of 396.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 55375511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).