N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide

C15H18N4O3 — CID 24669578

IUPACN-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide
SMILESCCc1ccc(CN(C)C(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H18N4O3/c1-3-12-4-6-13(7-5-12)8-17(2)15(20)10-18-9-14(16-11-18)19(21)22/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyAFXKOOKBTZVSJN-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.01
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide

N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 24669578) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID24669578
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide
SMILESCCc1ccc(CN(C)C(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H18N4O3/c1-3-12-4-6-13(7-5-12)8-17(2)15(20)10-18-9-14(16-11-18)19(21)22/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyAFXKOOKBTZVSJN-UHFFFAOYSA-N
XLogP2.01
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide (CID 24669578) is N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide is CCc1ccc(CN(C)C(=O)Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is AFXKOOKBTZVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-12-4-6-13(7-5-12)8-17(2)15(20)10-18-9-14(16-11-18)19(21)22/h4-7,9,11H,3,8,10H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide?
N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 302.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 24669578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).