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

C11H15N3O — CID 15065558

IUPACN-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
SMILESCC(=O)N(C)CC#CCn1cncc1C
InChIInChI=1S/C11H15N3O/c1-10-8-12-9-14(10)7-5-4-6-13(3)11(2)15/h8-9H,6-7H2,1-3H3
InChIKeyUMOMTKPWQVGURH-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.67
Rot. Bonds2

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

N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide (PubChem CID 15065558) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
PubChem CID15065558
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
SMILESCC(=O)N(C)CC#CCn1cncc1C
InChIInChI=1S/C11H15N3O/c1-10-8-12-9-14(10)7-5-4-6-13(3)11(2)15/h8-9H,6-7H2,1-3H3
InChIKeyUMOMTKPWQVGURH-UHFFFAOYSA-N
XLogP0.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
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-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
The IUPAC name of N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide (CID 15065558) is N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide.
What is the SMILES notation for N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
The canonical SMILES for N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide is CC(=O)N(C)CC#CCn1cncc1C.
What is the InChIKey of N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
The InChIKey is UMOMTKPWQVGURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-10-8-12-9-14(10)7-5-4-6-13(3)11(2)15/h8-9H,6-7H2,1-3H3.
What are the key properties of N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide?
N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide has a molecular weight of 205.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide is sourced from PubChem (CID 15065558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).