1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one

C12H16N4O — CID 15065578

IUPAC1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
SMILESCc1cncn1CC#CCN1CCN(C)C1=O
InChIInChI=1S/C12H16N4O/c1-11-9-13-10-16(11)6-4-3-5-15-8-7-14(2)12(15)17/h9-10H,5-8H2,1-2H3
InChIKeyXVVVJGLNIHSASC-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.56
Rot. Bonds2

About 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one

1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one (PubChem CID 15065578) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
PubChem CID15065578
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
SMILESCc1cncn1CC#CCN1CCN(C)C1=O
InChIInChI=1S/C12H16N4O/c1-11-9-13-10-16(11)6-4-3-5-15-8-7-14(2)12(15)17/h9-10H,5-8H2,1-2H3
InChIKeyXVVVJGLNIHSASC-UHFFFAOYSA-N
XLogP0.56
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.56
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

1-[4-(5-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 188401
1-[4-(4-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065549
1-[4-(2,4-Dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065552
5-Methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065555
N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
CID 15065556
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
1-[4-(5-Methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
CID 15065576
1,3-Dihydro-1-methyl-3-[4-(5-methyl-1H-imidazol-1-yl)-2-butynyl]-2H-imidazol-2-one
CID 15065580
1-(5-Imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one
CID 15065581
1-[5-(5-Methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one
CID 15065585

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
The IUPAC name of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one (CID 15065578) is 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one.
What is the SMILES notation for 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
The canonical SMILES for 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one is Cc1cncn1CC#CCN1CCN(C)C1=O.
What is the InChIKey of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
The InChIKey is XVVVJGLNIHSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-11-9-13-10-16(11)6-4-3-5-15-8-7-14(2)12(15)17/h9-10H,5-8H2,1-2H3.
What are the key properties of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one has a molecular weight of 232.29 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one is sourced from PubChem (CID 15065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).