N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

C13H22N4O4 — CID 111115855

IUPACN-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCCC(CC)C(O)CNC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C13H22N4O4/c1-4-10(5-2)11(18)6-14-13(19)8-16-7-12(17(20)21)15-9(16)3/h7,10-11,18H,4-6,8H2,1-3H3,(H,14,19)
InChIKeyYGALIGGNEZJMFE-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.01
Rot. Bonds8

About N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 111115855) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID111115855
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCCC(CC)C(O)CNC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C13H22N4O4/c1-4-10(5-2)11(18)6-14-13(19)8-16-7-12(17(20)21)15-9(16)3/h7,10-11,18H,4-6,8H2,1-3H3,(H,14,19)
InChIKeyYGALIGGNEZJMFE-UHFFFAOYSA-N
XLogP1.01
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.01
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-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111425765
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
N-(2-amino-1-cyclohexylethyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119590097
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
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 111115855) is N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is CCC(CC)C(O)CNC(=O)Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is YGALIGGNEZJMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-10(5-2)11(18)6-14-13(19)8-16-7-12(17(20)21)15-9(16)3/h7,10-11,18H,4-6,8H2,1-3H3,(H,14,19).
What are the key properties of N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 298.34 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 111115855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).