[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea

C17H17BrFN3O3 — CID 5349789

IUPAC[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C17H17BrFN3O3/c1-2-24-15-8-11(9-21-22-17(20)23)7-13(18)16(15)25-10-12-5-3-4-6-14(12)19/h3-9H,2,10H2,1H3,(H3,20,22,23)/b21-9+
InChIKeyZANJOTKCEGLYKE-ZVBGSRNCSA-N
MW410.24 g/mol
LogP3.57
Rot. Bonds7

About [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea

[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea (PubChem CID 5349789) has the molecular formula C17H17BrFN3O3 and a molecular weight of 410.24 g/mol. Its IUPAC name is [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
PubChem CID5349789
Molecular FormulaC17H17BrFN3O3
Molecular Weight410.24 g/mol
Exact Mass409.04
IUPAC Name[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C17H17BrFN3O3/c1-2-24-15-8-11(9-21-22-17(20)23)7-13(18)16(15)25-10-12-5-3-4-6-14(12)19/h3-9H,2,10H2,1H3,(H3,20,22,23)/b21-9+
InChIKeyZANJOTKCEGLYKE-ZVBGSRNCSA-N
XLogP3.57
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea (CID 5349789) is [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea is CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is ZANJOTKCEGLYKE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H17BrFN3O3/c1-2-24-15-8-11(9-21-22-17(20)23)7-13(18)16(15)25-10-12-5-3-4-6-14(12)19/h3-9H,2,10H2,1H3,(H3,20,22,23)/b21-9+.
What are the key properties of [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 410.24 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 5349789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).