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

C17H18BrN3O3 — CID 19617566

IUPAC[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCCc1ccccc1
InChIInChI=1S/C17H18BrN3O3/c1-23-15-9-13(11-20-21-17(19)22)14(18)10-16(15)24-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H3,19,21,22)/b20-11+
InChIKeyWVWHQLOYNCKTIX-RGVLZGJSSA-N
MW392.25 g/mol
LogP3.08
Rot. Bonds7

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

[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea (PubChem CID 19617566) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
PubChem CID19617566
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCCc1ccccc1
InChIInChI=1S/C17H18BrN3O3/c1-23-15-9-13(11-20-21-17(19)22)14(18)10-16(15)24-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H3,19,21,22)/b20-11+
InChIKeyWVWHQLOYNCKTIX-RGVLZGJSSA-N
XLogP3.08
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.08
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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Related Compounds

[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea
CID 19579484
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 126085472
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383368
ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
CID 168533353
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6156626

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea (CID 19617566) is [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea is COc1cc(/C=N/NC(N)=O)c(Br)cc1OCCc1ccccc1.
What is the InChIKey of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea?
The InChIKey is WVWHQLOYNCKTIX-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-23-15-9-13(11-20-21-17(19)22)14(18)10-16(15)24-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H3,19,21,22)/b20-11+.
What are the key properties of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea?
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea has a molecular weight of 392.25 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 19617566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).