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

C11H14N4O — CID 15065576

IUPAC1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
SMILESCc1cncn1CC#CCN1CCNC1=O
InChIInChI=1S/C11H14N4O/c1-10-8-12-9-15(10)6-3-2-5-14-7-4-13-11(14)16/h8-9H,4-7H2,1H3,(H,13,16)
InChIKeyCCBUAOAJDWKXKJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.22
Rot. Bonds2

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

1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one (PubChem CID 15065576) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
PubChem CID15065576
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one
SMILESCc1cncn1CC#CCN1CCNC1=O
InChIInChI=1S/C11H14N4O/c1-10-8-12-9-15(10)6-3-2-5-14-7-4-13-11(14)16/h8-9H,4-7H2,1H3,(H,13,16)
InChIKeyCCBUAOAJDWKXKJ-UHFFFAOYSA-N
XLogP0.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
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 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
The IUPAC name of 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one (CID 15065576) is 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one.
What is the SMILES notation for 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
The canonical SMILES for 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one is Cc1cncn1CC#CCN1CCNC1=O.
What is the InChIKey of 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
The InChIKey is CCBUAOAJDWKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-10-8-12-9-15(10)6-3-2-5-14-7-4-13-11(14)16/h8-9H,4-7H2,1H3,(H,13,16).
What are the key properties of 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one?
1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one has a molecular weight of 218.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazolidin-2-one is sourced from PubChem (CID 15065576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).