N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide

C21H24N4O4 — CID 31235669

IUPACN-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H24N4O4/c26-20(11-6-12-22-21(27)17-7-2-1-3-8-17)24-15-13-23(14-16-24)18-9-4-5-10-19(18)25(28)29/h1-5,7-10H,6,11-16H2,(H,22,27)
InChIKeyKNDAQJZKPBIXTH-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.45
Rot. Bonds7

About N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide

N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide (PubChem CID 31235669) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
PubChem CID31235669
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H24N4O4/c26-20(11-6-12-22-21(27)17-7-2-1-3-8-17)24-15-13-23(14-16-24)18-9-4-5-10-19(18)25(28)29/h1-5,7-10H,6,11-16H2,(H,22,27)
InChIKeyKNDAQJZKPBIXTH-UHFFFAOYSA-N
XLogP2.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55590455
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
2-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27825892
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
N-[4-oxo-4-[4-(2-phenylethyl)piperazin-1-yl]butyl]benzamide
CID 31952128
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
CID 119418551
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide (CID 31235669) is N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide is O=C(NCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide?
The InChIKey is KNDAQJZKPBIXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(11-6-12-22-21(27)17-7-2-1-3-8-17)24-15-13-23(14-16-24)18-9-4-5-10-19(18)25(28)29/h1-5,7-10H,6,11-16H2,(H,22,27).
What are the key properties of N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide?
N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide has a molecular weight of 396.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide is sourced from PubChem (CID 31235669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).