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

C18H21ClN6O4 — CID 119515215

IUPAC4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(N)nc3)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C18H20N6O4.ClH/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);1H
InChIKeyZCQVDRVCSSHGGS-UHFFFAOYSA-N
MW420.86 g/mol
LogP1.91
Rot. Bonds4

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

4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride (PubChem CID 119515215) has the molecular formula C18H21ClN6O4 and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
PubChem CID119515215
Molecular FormulaC18H21ClN6O4
Molecular Weight420.86 g/mol
Exact Mass420.13
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(N)nc3)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C18H20N6O4.ClH/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);1H
InChIKeyZCQVDRVCSSHGGS-UHFFFAOYSA-N
XLogP1.91
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 51.91
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'}

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
CID 119515216
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
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
CID 60562971

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride (CID 119515215) is 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride is CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(N)nc3)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is ZCQVDRVCSSHGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4.ClH/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);1H.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride?
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 420.86 g/mol, XLogP of 1.91, 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;hydrochloride is sourced from PubChem (CID 119515215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).