4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide

C24H24N4O3 — CID 5212328

IUPAC4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H24N4O3/c25-24(29)20-11-12-21(22(17-20)28(30)31)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H2,25,29)
InChIKeyTVBQBNCRTXEFSS-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.61
Rot. Bonds6

About 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide

4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 5212328) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID5212328
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H24N4O3/c25-24(29)20-11-12-21(22(17-20)28(30)31)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H2,25,29)
InChIKeyTVBQBNCRTXEFSS-UHFFFAOYSA-N
XLogP3.61
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.61
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

1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
CID 142948725
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 16961675
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide (CID 5212328) is 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide is NC(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is TVBQBNCRTXEFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c25-24(29)20-11-12-21(22(17-20)28(30)31)26-13-15-27(16-14-26)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H2,25,29).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide?
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 416.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 5212328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).