N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C15H17N5O3 — CID 71698413

IUPACN-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCCc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C15H17N5O3/c1-3-12-4-6-13(7-5-12)8-17-18-14(21)10-19-11(2)16-9-15(19)20(22)23/h4-9H,3,10H2,1-2H3,(H,18,21)/b17-8+
InChIKeyFGVZZVBFQWAMAU-CAOOACKPSA-N
MW315.33 g/mol
LogP1.81
Rot. Bonds6

About N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 71698413) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID71698413
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCCc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C15H17N5O3/c1-3-12-4-6-13(7-5-12)8-17-18-14(21)10-19-11(2)16-9-15(19)20(22)23/h4-9H,3,10H2,1-2H3,(H,18,21)/b17-8+
InChIKeyFGVZZVBFQWAMAU-CAOOACKPSA-N
XLogP1.81
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71698415
N-[(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 3643804
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 51665564
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71658493
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 753332
N,N'-bis[(4-ethylphenyl)methylideneamino]butanediamide
CID 3314148
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 4890167

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 71698413) is N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is CCc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is FGVZZVBFQWAMAU-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-3-12-4-6-13(7-5-12)8-17-18-14(21)10-19-11(2)16-9-15(19)20(22)23/h4-9H,3,10H2,1-2H3,(H,18,21)/b17-8+.
What are the key properties of N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 315.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 71698413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).