1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea

C18H20FN3O3 — CID 95049801

IUPAC1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N/N=C(\C)c1ccc(Oc2ccccc2)c(F)c1
InChIInChI=1S/C18H20FN3O3/c1-13(21-22-18(23)20-10-11-24-2)14-8-9-17(16(19)12-14)25-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,20,22,23)/b21-13+
InChIKeyOMRSIFOGIXHZQP-FYJGNVAPSA-N
MW345.37 g/mol
LogP3.29
Rot. Bonds7

About 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea

1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea (PubChem CID 95049801) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea
PubChem CID95049801
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N/N=C(\C)c1ccc(Oc2ccccc2)c(F)c1
InChIInChI=1S/C18H20FN3O3/c1-13(21-22-18(23)20-10-11-24-2)14-8-9-17(16(19)12-14)25-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,20,22,23)/b21-13+
InChIKeyOMRSIFOGIXHZQP-FYJGNVAPSA-N
XLogP3.29
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea (CID 95049801) is 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea is COCCNC(=O)N/N=C(\C)c1ccc(Oc2ccccc2)c(F)c1.
What is the InChIKey of 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea?
The InChIKey is OMRSIFOGIXHZQP-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-13(21-22-18(23)20-10-11-24-2)14-8-9-17(16(19)12-14)25-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,20,22,23)/b21-13+.
What are the key properties of 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea?
1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea has a molecular weight of 345.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(3-fluoro-4-phenoxyphenyl)ethylideneamino]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 95049801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).