1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea

C17H19BrN2O2 — CID 108883260

IUPAC1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
SMILESCc1cc(Br)ccc1NC(=O)NCCCOc1ccccc1
InChIInChI=1S/C17H19BrN2O2/c1-13-12-14(18)8-9-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H2,19,20,21)
InChIKeyHKNKGSGUBLZESP-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.35
Rot. Bonds6

About 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea

1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea (PubChem CID 108883260) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
PubChem CID108883260
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
SMILESCc1cc(Br)ccc1NC(=O)NCCCOc1ccccc1
InChIInChI=1S/C17H19BrN2O2/c1-13-12-14(18)8-9-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H2,19,20,21)
InChIKeyHKNKGSGUBLZESP-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.35
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-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970416
1-[4-(diethylamino)-2-methylphenyl]-3-(2-phenoxyethyl)urea chloride
CID 108887125
1-(2,4-dimethylphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970080
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
1-(2,4-dimethoxyphenyl)-3-(3-phenoxypropyl)urea
CID 108883150
N'-(2,4-dimethylphenyl)-N-(2-phenoxyethyl)oxamide
CID 4241326
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
CID 108883243
1-(2,4-dimethylphenyl)-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973028
1-[2-(4-chlorophenoxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 52590780
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea (CID 108883260) is 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea is Cc1cc(Br)ccc1NC(=O)NCCCOc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea?
The InChIKey is HKNKGSGUBLZESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-13-12-14(18)8-9-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea?
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea has a molecular weight of 363.26 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea is sourced from PubChem (CID 108883260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).