N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide

C21H28N4O3 — CID 3646120

IUPACN-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H28N4O3/c26-20(23-21-11-14-7-15(12-21)9-16(8-14)13-21)17-1-2-18(19(10-17)25(27)28)24-5-3-22-4-6-24/h1-2,10,14-16,22H,3-9,11-13H2,(H,23,26)
InChIKeyTWHMXCYMZLZCFZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.70
Rot. Bonds4

About N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide

N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide (PubChem CID 3646120) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide
PubChem CID3646120
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H28N4O3/c26-20(23-21-11-14-7-15(12-21)9-16(8-14)13-21)17-1-2-18(19(10-17)25(27)28)24-5-3-22-4-6-24/h1-2,10,14-16,22H,3-9,11-13H2,(H,23,26)
InChIKeyTWHMXCYMZLZCFZ-UHFFFAOYSA-N
XLogP2.70
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
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

3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
3-Nitro-4-[(2-phenylethyl)amino]benzamide
CID 2959722
[4-(4-Methylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 2905641
N-(Adamantan-1-yl)-4-nitrobenzamide
CID 477706
N-(3-fluoro-4-methylphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16194192
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44422654
N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide
CID 53392248
N-cyclohexyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2960102
4-[Methyl-(1-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 4969156
4-(4-Acetylpiperazin-1-yl)-3-nitrobenzamide
CID 4969162
N-cyclopropyl-3-nitro-4-piperidin-1-ylbenzamide
CID 16382685
3-Nitro-4-{[3-(4-morpholinyl)propyl]amino}benzamide
CID 2907080

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide (CID 3646120) is N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide?
The InChIKey is TWHMXCYMZLZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-20(23-21-11-14-7-15(12-21)9-16(8-14)13-21)17-1-2-18(19(10-17)25(27)28)24-5-3-22-4-6-24/h1-2,10,14-16,22H,3-9,11-13H2,(H,23,26).
What are the key properties of N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide?
N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide has a molecular weight of 384.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-nitro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 3646120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).