5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one

C11H17N3O — CID 114420979

IUPAC5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1CCCC
InChIInChI=1S/C11H17N3O/c1-4-6-7-9-10(12)13-11(15)14(9)8(3)5-2/h2,8-9H,4,6-7H2,1,3H3,(H2,12,13,15)
InChIKeyKPPUHBQSPIBFAF-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.36
Rot. Bonds4

About 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one

5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one (PubChem CID 114420979) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one
PubChem CID114420979
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1CCCC
InChIInChI=1S/C11H17N3O/c1-4-6-7-9-10(12)13-11(15)14(9)8(3)5-2/h2,8-9H,4,6-7H2,1,3H3,(H2,12,13,15)
InChIKeyKPPUHBQSPIBFAF-UHFFFAOYSA-N
XLogP1.36
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.36
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 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one (CID 114420979) is 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1CCCC.
What is the InChIKey of 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one?
The InChIKey is KPPUHBQSPIBFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-6-7-9-10(12)13-11(15)14(9)8(3)5-2/h2,8-9H,4,6-7H2,1,3H3,(H2,12,13,15).
What are the key properties of 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one?
5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one has a molecular weight of 207.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one is sourced from PubChem (CID 114420979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).