1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea

C22H20BrN3O3 — CID 110508757

IUPAC1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O3/c1-28-21-13-17(14-24-26-22(27)25-19-5-3-2-4-6-19)9-12-20(21)29-15-16-7-10-18(23)11-8-16/h2-14H,15H2,1H3,(H2,25,26,27)/b24-14+
InChIKeyGSQMYWHFGRKMNX-ZVHZXABRSA-N
MW454.32 g/mol
LogP5.19
Rot. Bonds7

About 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea

1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea (PubChem CID 110508757) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
PubChem CID110508757
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O3/c1-28-21-13-17(14-24-26-22(27)25-19-5-3-2-4-6-19)9-12-20(21)29-15-16-7-10-18(23)11-8-16/h2-14H,15H2,1H3,(H2,25,26,27)/b24-14+
InChIKeyGSQMYWHFGRKMNX-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

5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3894482
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 5200556
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea (CID 110508757) is 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea is COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The InChIKey is GSQMYWHFGRKMNX-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-28-21-13-17(14-24-26-22(27)25-19-5-3-2-4-6-19)9-12-20(21)29-15-16-7-10-18(23)11-8-16/h2-14H,15H2,1H3,(H2,25,26,27)/b24-14+.
What are the key properties of 1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]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)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 110508757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).