5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one

C12H19N3O — CID 79968090

IUPAC5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1CCCCCC
InChIInChI=1S/C12H19N3O/c1-3-5-6-7-8-10-11(13)14-12(16)15(10)9-4-2/h2,10H,3,5-9H2,1H3,(H2,13,14,16)
InChIKeyMEFDXWKLFCCCPU-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.75
Rot. Bonds6

About 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one

5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one (PubChem CID 79968090) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one
PubChem CID79968090
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1CCCCCC
InChIInChI=1S/C12H19N3O/c1-3-5-6-7-8-10-11(13)14-12(16)15(10)9-4-2/h2,10H,3,5-9H2,1H3,(H2,13,14,16)
InChIKeyMEFDXWKLFCCCPU-UHFFFAOYSA-N
XLogP1.75
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-ethyl-4-hexyl-4H-imidazol-2-one
CID 79961654
5-amino-4-heptyl-3-propyl-4H-imidazol-2-one
CID 79961419
5-amino-4-(2-methylpropyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967249
5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one
CID 114420979
5-amino-4-(4-methyl-1,3-thiazol-2-yl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 104772289
4-amino-5,5-dipropyl-1-prop-2-ynylimidazol-2-one
CID 79966977
3-butyl-1-heptylaziridin-2-one
CID 23178730
5-amino-4-cyclohex-3-en-1-yl-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967064
5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 115525853
2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile
CID 114018084
3-butyl-1-ethylaziridin-2-one
CID 18006250
3-hexyloxathiirane 2,2-dioxide
CID 123244013

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one (CID 79968090) is 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one is C#CCN1C(=O)N=C(N)C1CCCCCC.
What is the InChIKey of 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one?
The InChIKey is MEFDXWKLFCCCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-5-6-7-8-10-11(13)14-12(16)15(10)9-4-2/h2,10H,3,5-9H2,1H3,(H2,13,14,16).
What are the key properties of 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one?
5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one is sourced from PubChem (CID 79968090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).