N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide

C8H13N3O — CID 70625882

IUPACN-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN1C=NCC1
InChIInChI=1S/C8H13N3O/c1-2-8(12)10-4-6-11-5-3-9-7-11/h2,7H,1,3-6H2,(H,10,12)
InChIKeyFEZYZKUUWDHXLB-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.37
Rot. Bonds4

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

N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide (PubChem CID 70625882) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide
PubChem CID70625882
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameN-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN1C=NCC1
InChIInChI=1S/C8H13N3O/c1-2-8(12)10-4-6-11-5-3-9-7-11/h2,7H,1,3-6H2,(H,10,12)
InChIKeyFEZYZKUUWDHXLB-UHFFFAOYSA-N
XLogP-0.37
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide (CID 70625882) is N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide is C=CC(=O)NCCN1C=NCC1.
What is the InChIKey of N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is FEZYZKUUWDHXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-8(12)10-4-6-11-5-3-9-7-11/h2,7H,1,3-6H2,(H,10,12).
What are the key properties of N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide?
N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 167.21 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dihydroimidazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 70625882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).