1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

C22H17BrCl3N3O2 — CID 3257710

IUPAC1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C22H17BrCl3N3O2/c1-13-4-2-3-5-20(13)28-22(30)29-27-11-14-8-17(23)21(19(26)9-14)31-12-15-6-7-16(24)10-18(15)25/h2-11H,12H2,1H3,(H2,28,29,30)
InChIKeyOSHVEFQHYVLOMC-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.45
Rot. Bonds6

About 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3257710) has the molecular formula C22H17BrCl3N3O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3257710
Molecular FormulaC22H17BrCl3N3O2
Molecular Weight541.66 g/mol
Exact Mass538.96
IUPAC Name1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C22H17BrCl3N3O2/c1-13-4-2-3-5-20(13)28-22(30)29-27-11-14-8-17(23)21(19(26)9-14)31-12-15-6-7-16(24)10-18(15)25/h2-11H,12H2,1H3,(H2,28,29,30)
InChIKeyOSHVEFQHYVLOMC-UHFFFAOYSA-N
XLogP7.45
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197958
2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
CID 3953279
N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126396544
1-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6065465
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4090706
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
N'-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19660327
1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3554168
1-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3988071
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 3257710) is 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is OSHVEFQHYVLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl3N3O2/c1-13-4-2-3-5-20(13)28-22(30)29-27-11-14-8-17(23)21(19(26)9-14)31-12-15-6-7-16(24)10-18(15)25/h2-11H,12H2,1H3,(H2,28,29,30).
What are the key properties of 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 541.66 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3257710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).