2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide

C14H16N4O3 — CID 568837

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NCCc1ccccc1
InChIInChI=1S/C14H16N4O3/c1-11-16-9-14(18(20)21)17(11)10-13(19)15-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,19)
InChIKeyZEXQVJWFSDFLEP-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.46
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide (PubChem CID 568837) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide
PubChem CID568837
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NCCc1ccccc1
InChIInChI=1S/C14H16N4O3/c1-11-16-9-14(18(20)21)17(11)10-13(19)15-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,19)
InChIKeyZEXQVJWFSDFLEP-UHFFFAOYSA-N
XLogP1.46
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide (CID 568837) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)NCCc1ccccc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is ZEXQVJWFSDFLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-16-9-14(18(20)21)17(11)10-13(19)15-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,19).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 288.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 568837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).