N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide

C13H19N3O — CID 19902299

IUPACN-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)C#CCn1cc(C)nc1C
InChIInChI=1S/C13H19N3O/c1-10-9-16(12(3)14-10)8-6-7-11(2)15(5)13(4)17/h9,11H,8H2,1-5H3
InChIKeyUURKBKGACURSJI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.37
Rot. Bonds2

About N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide

N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide (PubChem CID 19902299) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
PubChem CID19902299
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)C#CCn1cc(C)nc1C
InChIInChI=1S/C13H19N3O/c1-10-9-16(12(3)14-10)8-6-7-11(2)15(5)13(4)17/h9,11H,8H2,1-5H3
InChIKeyUURKBKGACURSJI-UHFFFAOYSA-N
XLogP1.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.37
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-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
The IUPAC name of N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide (CID 19902299) is N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
The canonical SMILES for N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide is CC(=O)N(C)C(C)C#CCn1cc(C)nc1C.
What is the InChIKey of N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
The InChIKey is UURKBKGACURSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-9-16(12(3)14-10)8-6-7-11(2)15(5)13(4)17/h9,11H,8H2,1-5H3.
What are the key properties of N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide has a molecular weight of 233.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide is sourced from PubChem (CID 19902299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).