1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea

C17H18BrClN2O2 — CID 112976901

IUPAC1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C17H18BrClN2O2/c1-11-3-6-15(19)16(9-11)23-8-7-20-17(22)21-13-5-4-12(2)14(18)10-13/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyWBJBEENPDMPMGJ-UHFFFAOYSA-N
MW397.70 g/mol
LogP4.92
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea

1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea (PubChem CID 112976901) has the molecular formula C17H18BrClN2O2 and a molecular weight of 397.70 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
PubChem CID112976901
Molecular FormulaC17H18BrClN2O2
Molecular Weight397.70 g/mol
Exact Mass396.02
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C17H18BrClN2O2/c1-11-3-6-15(19)16(9-11)23-8-7-20-17(22)21-13-5-4-12(2)14(18)10-13/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyWBJBEENPDMPMGJ-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
CID 112976924
ethyl 4-[2-(2-chloro-5-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976938
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
1-(3-bromo-4-methylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973207
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-cyclopentylurea
CID 112976796
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437
1-(3-chloro-4-fluorophenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975360

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea (CID 112976901) is 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea is Cc1ccc(Cl)c(OCCNC(=O)Nc2ccc(C)c(Br)c2)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
The InChIKey is WBJBEENPDMPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O2/c1-11-3-6-15(19)16(9-11)23-8-7-20-17(22)21-13-5-4-12(2)14(18)10-13/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea?
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea has a molecular weight of 397.70 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea is sourced from PubChem (CID 112976901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).