1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea

C17H18BrClN2O2 — CID 112977212

IUPAC1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
SMILESCc1cc(OCCNC(=O)Nc2ccc(Br)cc2)cc(C)c1Cl
InChIInChI=1S/C17H18BrClN2O2/c1-11-9-15(10-12(2)16(11)19)23-8-7-20-17(22)21-14-5-3-13(18)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyQWJZQGFXFYYOMY-UHFFFAOYSA-N
MW397.70 g/mol
LogP4.92
Rot. Bonds5

About 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea

1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea (PubChem CID 112977212) has the molecular formula C17H18BrClN2O2 and a molecular weight of 397.70 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
PubChem CID112977212
Molecular FormulaC17H18BrClN2O2
Molecular Weight397.70 g/mol
Exact Mass396.02
IUPAC Name1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
SMILESCc1cc(OCCNC(=O)Nc2ccc(Br)cc2)cc(C)c1Cl
InChIInChI=1S/C17H18BrClN2O2/c1-11-9-15(10-12(2)16(11)19)23-8-7-20-17(22)21-14-5-3-13(18)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyQWJZQGFXFYYOMY-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-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
CID 112977247
1-(4-bromophenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972120
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
1-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112976719
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
1-(3-bromo-4-methylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973207
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea (CID 112977212) is 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea is Cc1cc(OCCNC(=O)Nc2ccc(Br)cc2)cc(C)c1Cl.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea?
The InChIKey is QWJZQGFXFYYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O2/c1-11-9-15(10-12(2)16(11)19)23-8-7-20-17(22)21-14-5-3-13(18)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea?
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)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-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112977212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).