N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C14H16N4O3 — CID 538001

IUPACN-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C14H16N4O3/c1-9-5-4-6-10(2)14(9)16-12(19)8-17-11(3)15-7-13(17)18(20)21/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyLSBUJCZMSQNGNA-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.36
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 538001) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID538001
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C14H16N4O3/c1-9-5-4-6-10(2)14(9)16-12(19)8-17-11(3)15-7-13(17)18(20)21/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyLSBUJCZMSQNGNA-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

N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 753332
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71658493
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 51665564
2-methoxy-N'-[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]benzohydrazide
CID 155884559
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 94178882
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 538001) is N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1cccc(C)c1NC(=O)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is LSBUJCZMSQNGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-5-4-6-10(2)14(9)16-12(19)8-17-11(3)15-7-13(17)18(20)21/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(2-methyl-5-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-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 538001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).