2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide

C13H18N4O3 — CID 82713934

IUPAC2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESC[C@H]1CNCCN1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-10-8-14-6-7-16(10)9-13(18)15-11-4-2-3-5-12(11)17(19)20/h2-5,10,14H,6-9H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyJHWGTMCUXMSZCF-JTQLQIEISA-N
MW278.31 g/mol
LogP0.83
Rot. Bonds4

About 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide

2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 82713934) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
PubChem CID82713934
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESC[C@H]1CNCCN1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-10-8-14-6-7-16(10)9-13(18)15-11-4-2-3-5-12(11)17(19)20/h2-5,10,14H,6-9H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyJHWGTMCUXMSZCF-JTQLQIEISA-N
XLogP0.83
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

2-(2,5-dimethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 64980475
N-(2-iodophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82714024
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 120870399
N-(2-ethoxyphenyl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62671745
N-(2,6-dichlorophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82713393
N-(2,4-difluorophenyl)-2-[(2R)-2-methylpiperazin-1-yl]acetamide
CID 82713919
N-(2,5-dichlorophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82704869
N-(2,4-dimethylphenyl)-2-(2-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119916399
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-(4-fluorophenyl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62672477
N-(2-chloro-4-methylphenyl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62673321
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide (CID 82713934) is 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide is C[C@H]1CNCCN1CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is JHWGTMCUXMSZCF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10-8-14-6-7-16(10)9-13(18)15-11-4-2-3-5-12(11)17(19)20/h2-5,10,14H,6-9H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide?
2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 278.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 82713934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).