N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

C14H16N4O3 — CID 777205

IUPACN-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1C
InChIInChI=1S/C14H16N4O3/c1-9-4-5-12(6-10(9)2)16-14(19)8-17-7-13(18(20)21)15-11(17)3/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyNHCNITKAJPAPFK-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.36
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 777205) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID777205
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1C
InChIInChI=1S/C14H16N4O3/c1-9-4-5-12(6-10(9)2)16-14(19)8-17-7-13(18(20)21)15-11(17)3/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyNHCNITKAJPAPFK-UHFFFAOYSA-N
XLogP2.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.36
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

2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
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
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021
N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 24650226
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
CID 48732993
2-(5,6-dimethylbenzimidazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 729287

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 777205) is N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is NHCNITKAJPAPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-4-5-12(6-10(9)2)16-14(19)8-17-7-13(18(20)21)15-11(17)3/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 288.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 777205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).