4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide

C23H30N4O4 — CID 3290335

IUPAC4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N4O4/c1-14(28)25-4-6-26(7-5-25)20-3-2-17(13-21(20)27(30)31)23(29)24-22-18-9-15-8-16(11-18)12-19(22)10-15/h2-3,13,15-16,18-19,22H,4-12H2,1H3,(H,24,29)
InChIKeyQZKGXZMLSNBXGH-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.82
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide (PubChem CID 3290335) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
PubChem CID3290335
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N4O4/c1-14(28)25-4-6-26(7-5-25)20-3-2-17(13-21(20)27(30)31)23(29)24-22-18-9-15-8-16(11-18)12-19(22)10-15/h2-3,13,15-16,18-19,22H,4-12H2,1H3,(H,24,29)
InChIKeyQZKGXZMLSNBXGH-UHFFFAOYSA-N
XLogP2.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.82
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-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide
CID 4015156
N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
CID 2951073
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337240
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337237
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
CID 119601416
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 55659275
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide (CID 3290335) is 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide?
The InChIKey is QZKGXZMLSNBXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-14(28)25-4-6-26(7-5-25)20-3-2-17(13-21(20)27(30)31)23(29)24-22-18-9-15-8-16(11-18)12-19(22)10-15/h2-3,13,15-16,18-19,22H,4-12H2,1H3,(H,24,29).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide has a molecular weight of 426.52 g/mol, XLogP of 2.82, 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-adamantyl)-3-nitrobenzamide is sourced from PubChem (CID 3290335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).