4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one

C12H19N3O — CID 79966977

IUPAC4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1(CCC)CCC
InChIInChI=1S/C12H19N3O/c1-4-7-12(8-5-2)10(13)14-11(16)15(12)9-6-3/h3H,4-5,7-9H2,1-2H3,(H2,13,14,16)
InChIKeyWVLGGRGGROTXFR-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.75
Rot. Bonds5

About 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one

4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one (PubChem CID 79966977) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one.

Molecular Properties

Compound Name4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one
PubChem CID79966977
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1(CCC)CCC
InChIInChI=1S/C12H19N3O/c1-4-7-12(8-5-2)10(13)14-11(16)15(12)9-6-3/h3H,4-5,7-9H2,1-2H3,(H2,13,14,16)
InChIKeyWVLGGRGGROTXFR-UHFFFAOYSA-N
XLogP1.75
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
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-5,5-dipropyl-1-prop-2-ynylimidazol-2-one?
The IUPAC name of 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one (CID 79966977) is 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one.
What is the SMILES notation for 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one?
The canonical SMILES for 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one is C#CCN1C(=O)N=C(N)C1(CCC)CCC.
What is the InChIKey of 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one?
The InChIKey is WVLGGRGGROTXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-7-12(8-5-2)10(13)14-11(16)15(12)9-6-3/h3H,4-5,7-9H2,1-2H3,(H2,13,14,16).
What are the key properties of 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one?
4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one is sourced from PubChem (CID 79966977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).