2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide

C13H18N4O3 — CID 972394

IUPAC2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide
SMILESCN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O3/c1-15-5-7-16(8-6-15)10-13(18)14-11-3-2-4-12(9-11)17(19)20/h2-4,9H,5-8,10H2,1H3,(H,14,18)
InChIKeyMQWNKLSQQGGTOH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.78
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide

2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 972394) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide
PubChem CID972394
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide
SMILESCN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O3/c1-15-5-7-16(8-6-15)10-13(18)14-11-3-2-4-12(9-11)17(19)20/h2-4,9H,5-8,10H2,1H3,(H,14,18)
InChIKeyMQWNKLSQQGGTOH-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'}

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Related Compounds

3-Nitroacetanilide
CID 31206
6-Nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CID 4038142
5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034
1-(3-Nitrophenyl)piperazine
CID 2760216
N-Phenyl-1-piperidineacetamide
CID 78402
5,7-Dinitro-1,4-dihydro-quinoxaline-2,3-dione
CID 16760018
N-(3-Amino-phenyl)-2-morpholin-4-yl-acetamide
CID 1073123
2-Morpholin-4-yl-N-(4-nitro-phenyl)-acetamide
CID 2837466
N-(4-nitrophenyl)-2-(1-pyrrolidinyl)acetamide
CID 2959226
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2974347
N-Methyl-N-(3-nitrophenyl)acetamide
CID 676602
2-morpholin-4-yl-N-(3-nitrophenyl)acetamide
CID 687269

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide (CID 972394) is 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide is CN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is MQWNKLSQQGGTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-5-7-16(8-6-15)10-13(18)14-11-3-2-4-12(9-11)17(19)20/h2-4,9H,5-8,10H2,1H3,(H,14,18).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide?
2-(4-methylpiperazin-1-yl)-N-(3-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-(3-nitrophenyl)acetamide is sourced from PubChem (CID 972394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).