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

C16H17BrN2O3 — CID 108892354

IUPAC1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea
SMILESCOc1ccccc1OCNC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C16H17BrN2O3/c1-11-7-8-13(12(17)9-11)19-16(20)18-10-22-15-6-4-3-5-14(15)21-2/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyZZWBLZVMUAZKQG-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.92
Rot. Bonds5

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

1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea (PubChem CID 108892354) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea
PubChem CID108892354
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea
SMILESCOc1ccccc1OCNC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C16H17BrN2O3/c1-11-7-8-13(12(17)9-11)19-16(20)18-10-22-15-6-4-3-5-14(15)21-2/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyZZWBLZVMUAZKQG-UHFFFAOYSA-N
XLogP3.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea
CID 108892166
1-(2-bromophenyl)-3-[(2-methoxyphenoxy)methyl]urea
CID 108892327
N'-(2-bromo-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 108531639
1-(4-bromophenyl)-3-[(2-methoxyphenoxy)methyl]urea
CID 108892052
1-(2-bromo-4-methylphenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970298
N-(2-bromo-4-methylphenyl)-2-hydroxy-3-methoxybenzamide
CID 24703596
N-(2-bromo-4-methylphenyl)-2,3-dimethoxybenzamide
CID 26524219
N-[4-[(2-methoxyphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108892060
1-(2-bromo-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866764
1-(2-bromo-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 55696398
1-(2-bromo-4-methylphenyl)-3-(2-propan-2-yloxyphenyl)urea
CID 108992103
1-(2-bromo-4-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52543091

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea (CID 108892354) is 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea is COc1ccccc1OCNC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea?
The InChIKey is ZZWBLZVMUAZKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-11-7-8-13(12(17)9-11)19-16(20)18-10-22-15-6-4-3-5-14(15)21-2/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea?
1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea has a molecular weight of 365.23 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea is sourced from PubChem (CID 108892354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).