N-(1H-imidazol-5-ylmethyl)but-2-enamide

C8H11N3O — CID 77075616

IUPACN-(1H-imidazol-5-ylmethyl)but-2-enamide
SMILESCC=CC(=O)NCc1cnc[nH]1
InChIInChI=1S/C8H11N3O/c1-2-3-8(12)10-5-7-4-9-6-11-7/h2-4,6H,5H2,1H3,(H,9,11)(H,10,12)
InChIKeyZCVXSVSXOYZCGQ-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.60
Rot. Bonds3

About N-(1H-imidazol-5-ylmethyl)but-2-enamide

N-(1H-imidazol-5-ylmethyl)but-2-enamide (PubChem CID 77075616) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)but-2-enamide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)but-2-enamide
PubChem CID77075616
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC NameN-(1H-imidazol-5-ylmethyl)but-2-enamide
SMILESCC=CC(=O)NCc1cnc[nH]1
InChIInChI=1S/C8H11N3O/c1-2-3-8(12)10-5-7-4-9-6-11-7/h2-4,6H,5H2,1H3,(H,9,11)(H,10,12)
InChIKeyZCVXSVSXOYZCGQ-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
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-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide
CID 77051956
(E)-3-(4-aminophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 113290978
N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77075428
3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075664
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77075635
N-(1H-imidazol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77075442
3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
CID 79161079
N-(1H-imidazol-5-ylmethyl)-2-methylpent-2-enamide
CID 77075633
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821309
N-(1H-imidazol-5-ylmethyl)pyrimidine-5-carboxamide
CID 104628648

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)but-2-enamide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)but-2-enamide (CID 77075616) is N-(1H-imidazol-5-ylmethyl)but-2-enamide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)but-2-enamide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)but-2-enamide is CC=CC(=O)NCc1cnc[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)but-2-enamide?
The InChIKey is ZCVXSVSXOYZCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-8(12)10-5-7-4-9-6-11-7/h2-4,6H,5H2,1H3,(H,9,11)(H,10,12).
What are the key properties of N-(1H-imidazol-5-ylmethyl)but-2-enamide?
N-(1H-imidazol-5-ylmethyl)but-2-enamide has a molecular weight of 165.20 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)but-2-enamide is sourced from PubChem (CID 77075616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).