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

C16H19N5O3 — CID 71698415

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H19N5O3/c1-11(2)14-6-4-13(5-7-14)8-18-19-15(22)10-20-12(3)17-9-16(20)21(23)24/h4-9,11H,10H2,1-3H3,(H,19,22)/b18-8+
InChIKeySNJGJDQPMKWFQS-QGMBQPNBSA-N
MW329.36 g/mol
LogP2.37
Rot. Bonds6

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

2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 71698415) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID71698415
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H19N5O3/c1-11(2)14-6-4-13(5-7-14)8-18-19-15(22)10-20-12(3)17-9-16(20)21(23)24/h4-9,11H,10H2,1-3H3,(H,19,22)/b18-8+
InChIKeySNJGJDQPMKWFQS-QGMBQPNBSA-N
XLogP2.37
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.37
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
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71698413
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
N-[(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 3643804
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6889379
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5400153
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 753332
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5451861
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 84932337

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 71698415) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is SNJGJDQPMKWFQS-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11(2)14-6-4-13(5-7-14)8-18-19-15(22)10-20-12(3)17-9-16(20)21(23)24/h4-9,11H,10H2,1-3H3,(H,19,22)/b18-8+.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 329.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 71698415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).