2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride

C20H23ClN6O6 — CID 175654144

IUPAC2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O6.ClH/c27-19(21-15-3-1-5-17(11-15)25(29)30)13-23-7-9-24(10-8-23)14-20(28)22-16-4-2-6-18(12-16)26(31)32;/h1-6,11-12H,7-10,13-14H2,(H,21,27)(H,22,28);1H
InChIKeyVLBDMKMZBIZFFY-UHFFFAOYSA-N
MW478.89 g/mol
LogP2.12
Rot. Bonds8

About 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride

2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride (PubChem CID 175654144) has the molecular formula C20H23ClN6O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
PubChem CID175654144
Molecular FormulaC20H23ClN6O6
Molecular Weight478.89 g/mol
Exact Mass478.14
IUPAC Name2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O6.ClH/c27-19(21-15-3-1-5-17(11-15)25(29)30)13-23-7-9-24(10-8-23)14-20(28)22-16-4-2-6-18(12-16)26(31)32;/h1-6,11-12H,7-10,13-14H2,(H,21,27)(H,22,28);1H
InChIKeyVLBDMKMZBIZFFY-UHFFFAOYSA-N
XLogP2.12
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride 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

N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 17349379
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 1452101
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8591338
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 10406576
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90560781
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride (CID 175654144) is 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride is Cl.O=C(CN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride?
The InChIKey is VLBDMKMZBIZFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6.ClH/c27-19(21-15-3-1-5-17(11-15)25(29)30)13-23-7-9-24(10-8-23)14-20(28)22-16-4-2-6-18(12-16)26(31)32;/h1-6,11-12H,7-10,13-14H2,(H,21,27)(H,22,28);1H.
What are the key properties of 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride?
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride has a molecular weight of 478.89 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 175654144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).