[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea

C17H18ClN3O3 — CID 45054856

IUPAC[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(N)=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-2-23-16-9-13(10-20-21-17(19)22)5-8-15(16)24-11-12-3-6-14(18)7-4-12/h3-10H,2,11H2,1H3,(H3,19,21,22)/b20-10+
InChIKeyNQMLBIZKRLZRRJ-KEBDBYFISA-N
MW347.80 g/mol
LogP3.32
Rot. Bonds7

About [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea

[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea (PubChem CID 45054856) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
PubChem CID45054856
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(N)=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-2-23-16-9-13(10-20-21-17(19)22)5-8-15(16)24-11-12-3-6-14(18)7-4-12/h3-10H,2,11H2,1H3,(H3,19,21,22)/b20-10+
InChIKeyNQMLBIZKRLZRRJ-KEBDBYFISA-N
XLogP3.32
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.32
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)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea?
The IUPAC name of [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea (CID 45054856) is [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea is CCOc1cc(/C=N/NC(N)=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea?
The InChIKey is NQMLBIZKRLZRRJ-KEBDBYFISA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-2-23-16-9-13(10-20-21-17(19)22)5-8-15(16)24-11-12-3-6-14(18)7-4-12/h3-10H,2,11H2,1H3,(H3,19,21,22)/b20-10+.
What are the key properties of [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea?
[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea has a molecular weight of 347.80 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 45054856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).