N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

C12H21N5O3 — CID 119641118

IUPACN-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCCC(N)(CC)CNC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C12H21N5O3/c1-4-12(13,5-2)8-14-11(18)7-16-6-10(17(19)20)15-9(16)3/h6H,4-5,7-8,13H2,1-3H3,(H,14,18)
InChIKeyKNNSZMXTXBAWTC-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.73
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 119641118) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID119641118
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC NameN-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCCC(N)(CC)CNC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C12H21N5O3/c1-4-12(13,5-2)8-14-11(18)7-16-6-10(17(19)20)15-9(16)3/h6H,4-5,7-8,13H2,1-3H3,(H,14,18)
InChIKeyKNNSZMXTXBAWTC-UHFFFAOYSA-N
XLogP0.73
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 111115855
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-(2-amino-2-ethylbutyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 119643273
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119654002
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 94777260
N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 42644678
N-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylimidazol-1-yl)acetamide
CID 163900925

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 119641118) is N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is CCC(N)(CC)CNC(=O)Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is KNNSZMXTXBAWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-12(13,5-2)8-14-11(18)7-16-6-10(17(19)20)15-9(16)3/h6H,4-5,7-8,13H2,1-3H3,(H,14,18).
What are the key properties of N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 283.33 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 119641118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).