1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea

C22H20BrN3O3 — CID 96883969

IUPAC1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N/NC(=O)Nc2ccccc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H20BrN3O3/c1-28-20-13-17(14-24-26-22(27)25-18-10-6-3-7-11-18)12-19(23)21(20)29-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H2,25,26,27)/b24-14+
InChIKeyGAKNWRNSJFIXAZ-ZVHZXABRSA-N
MW454.32 g/mol
LogP5.19
Rot. Bonds7

About 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea

1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea (PubChem CID 96883969) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
PubChem CID96883969
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N/NC(=O)Nc2ccccc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H20BrN3O3/c1-28-20-13-17(14-24-26-22(27)25-18-10-6-3-7-11-18)12-19(23)21(20)29-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H2,25,26,27)/b24-14+
InChIKeyGAKNWRNSJFIXAZ-ZVHZXABRSA-N
XLogP5.19
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.19
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

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19183354
1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508825
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 19190864
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5163742

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea (CID 96883969) is 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea is COc1cc(/C=N/NC(=O)Nc2ccccc2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea?
The InChIKey is GAKNWRNSJFIXAZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-28-20-13-17(14-24-26-22(27)25-18-10-6-3-7-11-18)12-19(23)21(20)29-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H2,25,26,27)/b24-14+.
What are the key properties of 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea?
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea has a molecular weight of 454.32 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 96883969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).