1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea

C20H23BrCl2N2O2 — CID 108881928

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(Cl)c2Cl)c(Br)c1
InChIInChI=1S/C20H23BrCl2N2O2/c1-20(2,3)13-8-9-17(14(21)12-13)27-11-5-10-24-19(26)25-16-7-4-6-15(22)18(16)23/h4,6-9,12H,5,10-11H2,1-3H3,(H2,24,25,26)
InChIKeyPJOXOPAJDZTRJJ-UHFFFAOYSA-N
MW474.23 g/mol
LogP6.64
Rot. Bonds6

About 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 108881928) has the molecular formula C20H23BrCl2N2O2 and a molecular weight of 474.23 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
PubChem CID108881928
Molecular FormulaC20H23BrCl2N2O2
Molecular Weight474.23 g/mol
Exact Mass472.03
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(Cl)c2Cl)c(Br)c1
InChIInChI=1S/C20H23BrCl2N2O2/c1-20(2,3)13-8-9-17(14(21)12-13)27-11-5-10-24-19(26)25-16-7-4-6-15(22)18(16)23/h4,6-9,12H,5,10-11H2,1-3H3,(H2,24,25,26)
InChIKeyPJOXOPAJDZTRJJ-UHFFFAOYSA-N
XLogP6.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.23
LogP ≤ 56.64
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-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea
CID 108882215
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
CID 108882096
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
CID 108882202
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea (CID 108881928) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(Cl)c2Cl)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is PJOXOPAJDZTRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrCl2N2O2/c1-20(2,3)13-8-9-17(14(21)12-13)27-11-5-10-24-19(26)25-16-7-4-6-15(22)18(16)23/h4,6-9,12H,5,10-11H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 474.23 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 108881928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).