1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea

C23H21BrFN3O3 — CID 5038961

IUPAC1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)c(Br)cc1OCc1cccc(F)c1
InChIInChI=1S/C23H21BrFN3O3/c1-15-6-3-4-9-20(15)27-23(29)28-26-13-17-11-21(30-2)22(12-19(17)24)31-14-16-7-5-8-18(25)10-16/h3-13H,14H2,1-2H3,(H2,27,28,29)
InChIKeyOTGXDGSKPDZQIN-UHFFFAOYSA-N
MW486.34 g/mol
LogP5.64
Rot. Bonds7

About 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5038961) has the molecular formula C23H21BrFN3O3 and a molecular weight of 486.34 g/mol. Its IUPAC name is 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5038961
Molecular FormulaC23H21BrFN3O3
Molecular Weight486.34 g/mol
Exact Mass485.08
IUPAC Name1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)c(Br)cc1OCc1cccc(F)c1
InChIInChI=1S/C23H21BrFN3O3/c1-15-6-3-4-9-20(15)27-23(29)28-26-13-17-11-21(30-2)22(12-19(17)24)31-14-16-7-5-8-18(25)10-16/h3-13H,14H2,1-2H3,(H2,27,28,29)
InChIKeyOTGXDGSKPDZQIN-UHFFFAOYSA-N
XLogP5.64
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 55.64
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-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3554168
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5222032
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5180373
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1225246
1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3947550
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6156626
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 5038961) is 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea is COc1cc(C=NNC(=O)Nc2ccccc2C)c(Br)cc1OCc1cccc(F)c1.
What is the InChIKey of 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is OTGXDGSKPDZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O3/c1-15-6-3-4-9-20(15)27-23(29)28-26-13-17-11-21(30-2)22(12-19(17)24)31-14-16-7-5-8-18(25)10-16/h3-13H,14H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 486.34 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5038961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).