4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide

C18H20N6O4 — CID 119515216

IUPAC4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(N)nc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20N6O4/c1-12(25)22-6-8-23(9-7-22)15-4-2-13(10-16(15)24(27)28)18(26)21-14-3-5-17(19)20-11-14/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,26)
InChIKeyJMLFYHFKPYBQTD-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.49
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide (PubChem CID 119515216) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
PubChem CID119515216
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(N)nc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20N6O4/c1-12(25)22-6-8-23(9-7-22)15-4-2-13(10-16(15)24(27)28)18(26)21-14-3-5-17(19)20-11-14/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,26)
InChIKeyJMLFYHFKPYBQTD-UHFFFAOYSA-N
XLogP1.49
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
CID 119515215
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide
CID 55713882
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 55653677
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
CID 60562971
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide (CID 119515216) is 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(N)nc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide?
The InChIKey is JMLFYHFKPYBQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-12(25)22-6-8-23(9-7-22)15-4-2-13(10-16(15)24(27)28)18(26)21-14-3-5-17(19)20-11-14/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,26).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide has a molecular weight of 384.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide is sourced from PubChem (CID 119515216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).