N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide

C8H11N3O — CID 167887556

IUPACN-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ncc[nH]1
InChIInChI=1S/C8H11N3O/c1-3-7(12)11-6(2)8-9-4-5-10-8/h3-6H,1H2,2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyILZFYINTMAZASX-LURJTMIESA-N
MW165.20 g/mol
LogP0.77
Rot. Bonds3

About N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide

N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 167887556) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
PubChem CID167887556
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC NameN-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ncc[nH]1
InChIInChI=1S/C8H11N3O/c1-3-7(12)11-6(2)8-9-4-5-10-8/h3-6H,1H2,2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyILZFYINTMAZASX-LURJTMIESA-N
XLogP0.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.77
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide (CID 167887556) is N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide is C=CC(=O)N[C@@H](C)c1ncc[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is ILZFYINTMAZASX-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-7(12)11-6(2)8-9-4-5-10-8/h3-6H,1H2,2H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 165.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 167887556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).