1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea

C16H16BrClN2O2 — CID 112971220

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
SMILESCc1ccc(Cl)cc1NC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C16H16BrClN2O2/c1-11-5-6-13(18)10-15(11)20-16(21)19-7-8-22-14-4-2-3-12(17)9-14/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21)
InChIKeyHWBTZAZMBKCYFZ-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.61
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea

1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea (PubChem CID 112971220) has the molecular formula C16H16BrClN2O2 and a molecular weight of 383.67 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
PubChem CID112971220
Molecular FormulaC16H16BrClN2O2
Molecular Weight383.67 g/mol
Exact Mass382.01
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
SMILESCc1ccc(Cl)cc1NC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C16H16BrClN2O2/c1-11-5-6-13(18)10-15(11)20-16(21)19-7-8-22-14-4-2-3-12(17)9-14/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21)
InChIKeyHWBTZAZMBKCYFZ-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.61
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-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969960
1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112971224
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969963
1-[2-(3-bromophenoxy)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 112971232
1-(4-chloro-2-methylphenyl)-3-[2-(3,4-dimethylphenoxy)ethyl]urea
CID 112974174
1-(5-chloro-2-methylphenyl)-3-(2-ethoxyethyl)urea
CID 3671934
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970416
1-(5-chloro-2-hydroxyphenyl)-3-(2-phenoxyethyl)urea
CID 108887027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea (CID 112971220) is 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea is Cc1ccc(Cl)cc1NC(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea?
The InChIKey is HWBTZAZMBKCYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O2/c1-11-5-6-13(18)10-15(11)20-16(21)19-7-8-22-14-4-2-3-12(17)9-14/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea?
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea has a molecular weight of 383.67 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea is sourced from PubChem (CID 112971220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).