4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one

C13H19N3O — CID 114420647

IUPAC4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1(C)CC1CCC1
InChIInChI=1S/C13H19N3O/c1-4-9(2)16-12(17)15-11(14)13(16,3)8-10-6-5-7-10/h1,9-10H,5-8H2,2-3H3,(H2,14,15,17)
InChIKeyQCEVOOSBNPUWOI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.75
Rot. Bonds3

About 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one

4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one (PubChem CID 114420647) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one.

Molecular Properties

Compound Name4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one
PubChem CID114420647
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1(C)CC1CCC1
InChIInChI=1S/C13H19N3O/c1-4-9(2)16-12(17)15-11(14)13(16,3)8-10-6-5-7-10/h1,9-10H,5-8H2,2-3H3,(H2,14,15,17)
InChIKeyQCEVOOSBNPUWOI-UHFFFAOYSA-N
XLogP1.75
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one?
The IUPAC name of 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one (CID 114420647) is 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one.
What is the SMILES notation for 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one?
The canonical SMILES for 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1(C)CC1CCC1.
What is the InChIKey of 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one?
The InChIKey is QCEVOOSBNPUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-9(2)16-12(17)15-11(14)13(16,3)8-10-6-5-7-10/h1,9-10H,5-8H2,2-3H3,(H2,14,15,17).
What are the key properties of 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one?
4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one is sourced from PubChem (CID 114420647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).