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

C13H19N3O — CID 19902294

IUPACN-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)C#CCn1cnc(C)c1C
InChIInChI=1S/C13H19N3O/c1-10(15(5)13(4)17)7-6-8-16-9-14-11(2)12(16)3/h9-10H,8H2,1-5H3
InChIKeyDMQIXBADSDMRER-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.37
Rot. Bonds2

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

N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide (PubChem CID 19902294) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
PubChem CID19902294
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)C#CCn1cnc(C)c1C
InChIInChI=1S/C13H19N3O/c1-10(15(5)13(4)17)7-6-8-16-9-14-11(2)12(16)3/h9-10H,8H2,1-5H3
InChIKeyDMQIXBADSDMRER-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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Related Compounds

N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
CID 15065558
N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]acetamide
CID 15065560
1,1,3-Trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea
CID 15065574
4,5-Dimethyl-1-propan-2-ylimidazole
CID 11988730
(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one
CID 164635519
4,5-Dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide
CID 139174505
2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 56789699
1-(4,5-Dimethyl-1H-imidazol-1-yl)ethan-1-one
CID 12415055
4,5-Dimethyl-1,3-di(propan-2-yl)imidazol-1-ium
CID 12077783
1-(4,5-dimethyl-1H-imidazol-1-yl)propan-2-one
CID 18741006
N-[5-(2,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
CID 19902296
N-[5-(2,4-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide
CID 19902299

Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
The IUPAC name of N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide (CID 19902294) is N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
The canonical SMILES for N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide is CC(=O)N(C)C(C)C#CCn1cnc(C)c1C.
What is the InChIKey of N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
The InChIKey is DMQIXBADSDMRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(15(5)13(4)17)7-6-8-16-9-14-11(2)12(16)3/h9-10H,8H2,1-5H3.
What are the key properties of N-[5-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide?
N-[5-(4,5-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-(4,5-dimethylimidazol-1-yl)pent-3-yn-2-yl]-N-methylacetamide is sourced from PubChem (CID 19902294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).