N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide

C10H13N3O — CID 15065557

IUPACN-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide
SMILESCC(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C10H13N3O/c1-10(14)12(2)6-3-4-7-13-8-5-11-9-13/h5,8-9H,6-7H2,1-2H3
InChIKeyMUXCJTWJILTAGM-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.36
Rot. Bonds2

About N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide

N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide (PubChem CID 15065557) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide
PubChem CID15065557
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC NameN-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide
SMILESCC(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C10H13N3O/c1-10(14)12(2)6-3-4-7-13-8-5-11-9-13/h5,8-9H,6-7H2,1-2H3
InChIKeyMUXCJTWJILTAGM-UHFFFAOYSA-N
XLogP0.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.36
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-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide?
The IUPAC name of N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide (CID 15065557) is N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide.
What is the SMILES notation for N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide?
The canonical SMILES for N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide is CC(=O)N(C)CC#CCn1ccnc1.
What is the InChIKey of N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide?
The InChIKey is MUXCJTWJILTAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-10(14)12(2)6-3-4-7-13-8-5-11-9-13/h5,8-9H,6-7H2,1-2H3.
What are the key properties of N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide?
N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide has a molecular weight of 191.23 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide is sourced from PubChem (CID 15065557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).