2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide

C15H18N4O3 — CID 24650166

IUPAC2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)Cn1cnc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H18N4O3/c1-2-6-13(12-7-4-3-5-8-12)17-15(20)10-18-9-14(16-11-18)19(21)22/h3-5,7-9,11,13H,2,6,10H2,1H3,(H,17,20)
InChIKeyIQNKEILKJSLWIS-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.45
Rot. Bonds7

About 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide

2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide (PubChem CID 24650166) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide
PubChem CID24650166
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)Cn1cnc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H18N4O3/c1-2-6-13(12-7-4-3-5-8-12)17-15(20)10-18-9-14(16-11-18)19(21)22/h3-5,7-9,11,13H,2,6,10H2,1H3,(H,17,20)
InChIKeyIQNKEILKJSLWIS-UHFFFAOYSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.45
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

N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
2-(4-nitroimidazol-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24669609
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
N-(4-acetamidophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 862879
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030664
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7522763
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
N-(1-phenylbutyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 17470308
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole
CID 158918922
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide (CID 24650166) is 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)Cn1cnc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide?
The InChIKey is IQNKEILKJSLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-6-13(12-7-4-3-5-8-12)17-15(20)10-18-9-14(16-11-18)19(21)22/h3-5,7-9,11,13H,2,6,10H2,1H3,(H,17,20).
What are the key properties of 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide?
2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide has a molecular weight of 302.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 24650166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).