N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide

C8H13N3O — CID 70625881

IUPACN-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)C1=NCCN1
InChIInChI=1S/C8H13N3O/c1-3-7(12)11-6(2)8-9-4-5-10-8/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyYOPARRSHUITSIM-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.32
Rot. Bonds3

About N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide

N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 70625881) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide
PubChem CID70625881
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameN-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)C1=NCCN1
InChIInChI=1S/C8H13N3O/c1-3-7(12)11-6(2)8-9-4-5-10-8/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyYOPARRSHUITSIM-UHFFFAOYSA-N
XLogP-0.32
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide (CID 70625881) is N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide is C=CC(=O)NC(C)C1=NCCN1.
What is the InChIKey of N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is YOPARRSHUITSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-7(12)11-6(2)8-9-4-5-10-8/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide?
N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 167.21 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 70625881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).