4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one

C14H25N3O — CID 79966861

IUPAC4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1(C)CCCCCCC
InChIInChI=1S/C14H25N3O/c1-4-6-7-8-9-10-14(3)12(15)16-13(18)17(14)11-5-2/h5H,2,4,6-11H2,1,3H3,(H2,15,16,18)
InChIKeyJROOBODEGCFWLM-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.08
Rot. Bonds8

About 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one

4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one (PubChem CID 79966861) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one.

Molecular Properties

Compound Name4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one
PubChem CID79966861
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1(C)CCCCCCC
InChIInChI=1S/C14H25N3O/c1-4-6-7-8-9-10-14(3)12(15)16-13(18)17(14)11-5-2/h5H,2,4,6-11H2,1,3H3,(H2,15,16,18)
InChIKeyJROOBODEGCFWLM-UHFFFAOYSA-N
XLogP3.08
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one?
The IUPAC name of 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one (CID 79966861) is 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one.
What is the SMILES notation for 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one?
The canonical SMILES for 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one is C=CCN1C(=O)N=C(N)C1(C)CCCCCCC.
What is the InChIKey of 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one?
The InChIKey is JROOBODEGCFWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-6-7-8-9-10-14(3)12(15)16-13(18)17(14)11-5-2/h5H,2,4,6-11H2,1,3H3,(H2,15,16,18).
What are the key properties of 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one?
4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one has a molecular weight of 251.37 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-heptyl-5-methyl-1-prop-2-enylimidazol-2-one is sourced from PubChem (CID 79966861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).