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

C17H18BrN3O3 — CID 6872720

IUPAC[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C17H18BrN3O3/c1-11-5-3-4-6-13(11)10-24-16-14(18)7-12(8-15(16)23-2)9-20-21-17(19)22/h3-9H,10H2,1-2H3,(H3,19,21,22)/b20-9+
InChIKeyYYMRXDMVZVJCLQ-AWQFTUOYSA-N
MW392.25 g/mol
LogP3.35
Rot. Bonds6

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

[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea (PubChem CID 6872720) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
PubChem CID6872720
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C17H18BrN3O3/c1-11-5-3-4-6-13(11)10-24-16-14(18)7-12(8-15(16)23-2)9-20-21-17(19)22/h3-9H,10H2,1-2H3,(H3,19,21,22)/b20-9+
InChIKeyYYMRXDMVZVJCLQ-AWQFTUOYSA-N
XLogP3.35
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.35
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-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea (CID 6872720) is [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea is COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is YYMRXDMVZVJCLQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-5-3-4-6-13(11)10-24-16-14(18)7-12(8-15(16)23-2)9-20-21-17(19)22/h3-9H,10H2,1-2H3,(H3,19,21,22)/b20-9+.
What are the key properties of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea?
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 392.25 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 6872720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).