1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea

C17H19BrN2O3 — CID 112971484

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
SMILESCOc1ccccc1OCCNC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C17H19BrN2O3/c1-12-11-13(7-8-14(12)18)20-17(21)19-9-10-23-16-6-4-3-5-15(16)22-2/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyHGNPCJDTENPVRG-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.97
Rot. Bonds6

About 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea

1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea (PubChem CID 112971484) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
PubChem CID112971484
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
SMILESCOc1ccccc1OCCNC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C17H19BrN2O3/c1-12-11-13(7-8-14(12)18)20-17(21)19-9-10-23-16-6-4-3-5-15(16)22-2/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyHGNPCJDTENPVRG-UHFFFAOYSA-N
XLogP3.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897435
N-[2-methoxy-4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 55744137
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methylphenyl)urea
CID 112971428
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971485
ethyl 4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971489
1-[2-(2-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971083
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
1-(3-bromophenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975399
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea (CID 112971484) is 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea is COc1ccccc1OCCNC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
The InChIKey is HGNPCJDTENPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-12-11-13(7-8-14(12)18)20-17(21)19-9-10-23-16-6-4-3-5-15(16)22-2/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea has a molecular weight of 379.25 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 112971484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).