N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide

C13H13N3O — CID 78997234

IUPACN-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C13H13N3O/c1-2-3-13(17)16-11-6-4-10(5-7-11)12-8-14-9-15-12/h2-9H,1H3,(H,14,15)(H,16,17)
InChIKeyXEMURXKSGWAGNY-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.59
Rot. Bonds3

About N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide

N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide (PubChem CID 78997234) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide
PubChem CID78997234
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C13H13N3O/c1-2-3-13(17)16-11-6-4-10(5-7-11)12-8-14-9-15-12/h2-9H,1H3,(H,14,15)(H,16,17)
InChIKeyXEMURXKSGWAGNY-UHFFFAOYSA-N
XLogP2.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-imidazol-5-yl)phenyl]-3-methylbut-2-enamide
CID 47143697
(E)-N-[4-(5-acetyl-3-pyridinyl)phenyl]but-2-enamide
CID 143475257
2-amino-2-ethyl-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 79809348
4-chloro-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 55206350
(E)-N-[4-(1H-imidazol-2-yl)phenyl]but-2-enamide
CID 110470252
2-amino-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 43709091
N-[4-[[4-(1H-imidazol-5-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 110668490
4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302307
N-[4-(1H-imidazol-5-yl)phenyl]-2-iodobenzamide
CID 60666058
N-[4-(1H-imidazol-5-yl)phenyl]cyclohexanecarboxamide
CID 110471674
(2R)-2-amino-N-[4-(1H-imidazol-5-yl)phenyl]-4-methylpentanamide
CID 104902852
trans-(1S,3S)-3-[[4-(1H-imidazol-5-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391482

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide?
The IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide (CID 78997234) is N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide.
What is the SMILES notation for N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide?
The canonical SMILES for N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide is CC=CC(=O)Nc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide?
The InChIKey is XEMURXKSGWAGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-3-13(17)16-11-6-4-10(5-7-11)12-8-14-9-15-12/h2-9H,1H3,(H,14,15)(H,16,17).
What are the key properties of N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide?
N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide has a molecular weight of 227.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-5-yl)phenyl]but-2-enamide is sourced from PubChem (CID 78997234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).