N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide

C14H15N5O4 — CID 24650226

IUPACN-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C14H15N5O4/c1-9-3-4-11(5-10(9)2)16-14(21)17-13(20)7-18-6-12(15-8-18)19(22)23/h3-6,8H,7H2,1-2H3,(H2,16,17,20,21)
InChIKeyAEXGIKJPHNBQCV-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.76
Rot. Bonds4

About N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide

N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 24650226) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID24650226
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC NameN-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C14H15N5O4/c1-9-3-4-11(5-10(9)2)16-14(21)17-13(20)7-18-6-12(15-8-18)19(22)23/h3-6,8H,7H2,1-2H3,(H2,16,17,20,21)
InChIKeyAEXGIKJPHNBQCV-UHFFFAOYSA-N
XLogP1.76
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.76
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

2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide
CID 24650223
N-(4-acetamidophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 862879
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
2-(4-nitroimidazol-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24669609
N-(2,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 690914
2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9460285
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356859
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 24669589
N-(2-bromo-4-nitrophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356171
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
CID 9274168
N-[2-(4-methylphenoxy)phenyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 24650230

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide (CID 24650226) is N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide is Cc1ccc(NC(=O)NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is AEXGIKJPHNBQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-9-3-4-11(5-10(9)2)16-14(21)17-13(20)7-18-6-12(15-8-18)19(22)23/h3-6,8H,7H2,1-2H3,(H2,16,17,20,21).
What are the key properties of N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide?
N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 317.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 24650226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).