2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide

C13H18N4O3 — CID 2959155

IUPAC2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c1-15-6-8-16(9-7-15)10-13(18)14-11-4-2-3-5-12(11)17(19)20/h2-5H,6-10H2,1H3,(H,14,18)
InChIKeyKLWNHEVOODPTHX-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.78
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide

2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide (PubChem CID 2959155) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
PubChem CID2959155
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c1-15-6-8-16(9-7-15)10-13(18)14-11-4-2-3-5-12(11)17(19)20/h2-5H,6-10H2,1H3,(H,14,18)
InChIKeyKLWNHEVOODPTHX-UHFFFAOYSA-N
XLogP0.78
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.78
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'}

Analyze 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide (CID 2959155) is 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide is CN1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide?
The InChIKey is KLWNHEVOODPTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-6-8-16(9-7-15)10-13(18)14-11-4-2-3-5-12(11)17(19)20/h2-5H,6-10H2,1H3,(H,14,18).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide?
2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide has a molecular weight of 278.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2959155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).