3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide

C13H14N4O3 — CID 48732586

IUPAC3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1
InChIInChI=1S/C13H14N4O3/c1-10-14-12(17(19)20)9-16(10)8-7-13(18)15-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,18)
InChIKeyPUSKQLSZSCOWSR-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.13
Rot. Bonds5

About 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide

3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide (PubChem CID 48732586) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
PubChem CID48732586
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1
InChIInChI=1S/C13H14N4O3/c1-10-14-12(17(19)20)9-16(10)8-7-13(18)15-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,18)
InChIKeyPUSKQLSZSCOWSR-UHFFFAOYSA-N
XLogP2.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.13
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

2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
CID 48732993
N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119438077
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 119369008
N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 42644678
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48981870
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111441956

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide?
The IUPAC name of 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide (CID 48732586) is 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide.
What is the SMILES notation for 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide?
The canonical SMILES for 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide is Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1.
What is the InChIKey of 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide?
The InChIKey is PUSKQLSZSCOWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-10-14-12(17(19)20)9-16(10)8-7-13(18)15-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,18).
What are the key properties of 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide?
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide has a molecular weight of 274.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide is sourced from PubChem (CID 48732586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).