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

C9H13N3O — CID 77051956

IUPACN-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C9H13N3O/c1-2-3-9(13)11-5-4-8-6-10-7-12-8/h2-3,6-7H,4-5H2,1H3,(H,10,12)(H,11,13)
InChIKeyNWWTZDLEZVYVDL-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.64
Rot. Bonds4

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

N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide (PubChem CID 77051956) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide
PubChem CID77051956
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C9H13N3O/c1-2-3-9(13)11-5-4-8-6-10-7-12-8/h2-3,6-7H,4-5H2,1H3,(H,10,12)(H,11,13)
InChIKeyNWWTZDLEZVYVDL-UHFFFAOYSA-N
XLogP0.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.64
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-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616
(E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 6443545
(3Z,5Z)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylidenehepta-3,5-dienamide
CID 144920996
(E)-3-(4-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 115344385
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 77021910
3-(2-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 77022306
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
N-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77022280
N-[2-(1H-imidazol-5-yl)ethyl]-3,7-dimethylocta-2,6-dienamide
CID 171776536

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide (CID 77051956) is N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide is CC=CC(=O)NCCc1cnc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide?
The InChIKey is NWWTZDLEZVYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-3-9(13)11-5-4-8-6-10-7-12-8/h2-3,6-7H,4-5H2,1H3,(H,10,12)(H,11,13).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide?
N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide is sourced from PubChem (CID 77051956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).