N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide

C10H13N3O — CID 15065556

IUPACN-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
SMILESCC(=O)NCC#CCn1cncc1C
InChIInChI=1S/C10H13N3O/c1-9-7-11-8-13(9)6-4-3-5-12-10(2)14/h7-8H,5-6H2,1-2H3,(H,12,14)
InChIKeyZNLITGYXNIKPCU-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.33
Rot. Bonds2

About N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide

N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide (PubChem CID 15065556) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
PubChem CID15065556
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC NameN-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
SMILESCC(=O)NCC#CCn1cncc1C
InChIInChI=1S/C10H13N3O/c1-9-7-11-8-13(9)6-4-3-5-12-10(2)14/h7-8H,5-6H2,1-2H3,(H,12,14)
InChIKeyZNLITGYXNIKPCU-UHFFFAOYSA-N
XLogP0.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
The IUPAC name of N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide (CID 15065556) is N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide.
What is the SMILES notation for N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
The canonical SMILES for N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide is CC(=O)NCC#CCn1cncc1C.
What is the InChIKey of N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
The InChIKey is ZNLITGYXNIKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-9-7-11-8-13(9)6-4-3-5-12-10(2)14/h7-8H,5-6H2,1-2H3,(H,12,14).
What are the key properties of N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide has a molecular weight of 191.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide is sourced from PubChem (CID 15065556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).