1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea

C18H21BrN2O2 — CID 112974037

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
SMILESCc1cc(C)cc(OCCNC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C18H21BrN2O2/c1-12-8-13(2)10-16(9-12)23-7-6-20-18(22)21-15-4-5-17(19)14(3)11-15/h4-5,8-11H,6-7H2,1-3H3,(H2,20,21,22)
InChIKeyQHAZSVOWFXBHTI-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.57
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea

1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea (PubChem CID 112974037) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
PubChem CID112974037
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
SMILESCc1cc(C)cc(OCCNC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C18H21BrN2O2/c1-12-8-13(2)10-16(9-12)23-7-6-20-18(22)21-15-4-5-17(19)14(3)11-15/h4-5,8-11H,6-7H2,1-3H3,(H2,20,21,22)
InChIKeyQHAZSVOWFXBHTI-UHFFFAOYSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.57
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-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
CID 112975219
1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971484
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
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
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
1-[2-(2-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971083
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112974029
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea (CID 112974037) is 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea is Cc1cc(C)cc(OCCNC(=O)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
The InChIKey is QHAZSVOWFXBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-12-8-13(2)10-16(9-12)23-7-6-20-18(22)21-15-4-5-17(19)14(3)11-15/h4-5,8-11H,6-7H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea has a molecular weight of 377.28 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).