[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate

C15H24FN5O2 — CID 167047319

IUPAC[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC/C=C/CC(CF)NC(=O)NCC)c1nccn1C
InChIInChI=1S/C15H24FN5O2/c1-3-18-15(22)20-12(11-16)7-5-4-6-10-23-13(17)14-19-8-9-21(14)2/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3,(H2,18,20,22)/b5-4+,17-13-
InChIKeyJJUDZWIILLVJNW-QEBFGESMSA-N
MW325.39 g/mol
LogP1.76
Rot. Bonds9

About [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate

[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate (PubChem CID 167047319) has the molecular formula C15H24FN5O2 and a molecular weight of 325.39 g/mol. Its IUPAC name is [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate.

Molecular Properties

Compound Name[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate
PubChem CID167047319
Molecular FormulaC15H24FN5O2
Molecular Weight325.39 g/mol
Exact Mass325.19
IUPAC Name[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC/C=C/CC(CF)NC(=O)NCC)c1nccn1C
InChIInChI=1S/C15H24FN5O2/c1-3-18-15(22)20-12(11-16)7-5-4-6-10-23-13(17)14-19-8-9-21(14)2/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3,(H2,18,20,22)/b5-4+,17-13-
InChIKeyJJUDZWIILLVJNW-QEBFGESMSA-N
XLogP1.76
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate?
The IUPAC name of [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate (CID 167047319) is [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate.
What is the SMILES notation for [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate?
The canonical SMILES for [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate is [H]/N=C(\OCC/C=C/CC(CF)NC(=O)NCC)c1nccn1C.
What is the InChIKey of [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate?
The InChIKey is JJUDZWIILLVJNW-QEBFGESMSA-N. The full InChI is InChI=1S/C15H24FN5O2/c1-3-18-15(22)20-12(11-16)7-5-4-6-10-23-13(17)14-19-8-9-21(14)2/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3,(H2,18,20,22)/b5-4+,17-13-.
What are the key properties of [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate?
[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate has a molecular weight of 325.39 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate is sourced from PubChem (CID 167047319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).