2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide

C16H20N6O3 — CID 120870399

IUPAC2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESCn1ccnc1C1CNCCN1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-20-8-7-18-16(20)14-10-17-6-9-21(14)11-15(23)19-12-4-2-3-5-13(12)22(24)25/h2-5,7-8,14,17H,6,9-11H2,1H3,(H,19,23)
InChIKeyFVUSYYHKWIMBCR-UHFFFAOYSA-N
MW344.38 g/mol
LogP0.91
Rot. Bonds5

About 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide

2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 120870399) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
PubChem CID120870399
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESCn1ccnc1C1CNCCN1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-20-8-7-18-16(20)14-10-17-6-9-21(14)11-15(23)19-12-4-2-3-5-13(12)22(24)25/h2-5,7-8,14,17H,6,9-11H2,1H3,(H,19,23)
InChIKeyFVUSYYHKWIMBCR-UHFFFAOYSA-N
XLogP0.91
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.91
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide (CID 120870399) is 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide is Cn1ccnc1C1CNCCN1CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is FVUSYYHKWIMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-20-8-7-18-16(20)14-10-17-6-9-21(14)11-15(23)19-12-4-2-3-5-13(12)22(24)25/h2-5,7-8,14,17H,6,9-11H2,1H3,(H,19,23).
What are the key properties of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 344.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 120870399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).