N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide

C21H24N4O4 — CID 2960558

IUPACN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O4/c1-15(2)21(27)24-13-11-23(12-14-24)19-10-6-4-8-17(19)22-20(26)16-7-3-5-9-18(16)25(28)29/h3-10,15H,11-14H2,1-2H3,(H,22,26)
InChIKeyZTIKFZIPYRTLHD-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.15
Rot. Bonds5

About N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide

N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide (PubChem CID 2960558) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
PubChem CID2960558
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O4/c1-15(2)21(27)24-13-11-23(12-14-24)19-10-6-4-8-17(19)22-20(26)16-7-3-5-9-18(16)25(28)29/h3-10,15H,11-14H2,1-2H3,(H,22,26)
InChIKeyZTIKFZIPYRTLHD-UHFFFAOYSA-N
XLogP3.15
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.15
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

N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441
3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 40612524
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2978884
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17273882
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 40604042
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1421551
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 39381273
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide (CID 2960558) is N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide is CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
The InChIKey is ZTIKFZIPYRTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(2)21(27)24-13-11-23(12-14-24)19-10-6-4-8-17(19)22-20(26)16-7-3-5-9-18(16)25(28)29/h3-10,15H,11-14H2,1-2H3,(H,22,26).
What are the key properties of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide has a molecular weight of 396.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 2960558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).