3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea

C22H29BrN2O2 — CID 108882037

IUPAC3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
SMILESCCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)c1ccccc1
InChIInChI=1S/C22H29BrN2O2/c1-5-25(18-10-7-6-8-11-18)21(26)24-14-9-15-27-20-13-12-17(16-19(20)23)22(2,3)4/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,24,26)
InChIKeyRZGQIPWRSIYYOR-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.75
Rot. Bonds7

About 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea

3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea (PubChem CID 108882037) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea.

Molecular Properties

Compound Name3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
PubChem CID108882037
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
SMILESCCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)c1ccccc1
InChIInChI=1S/C22H29BrN2O2/c1-5-25(18-10-7-6-8-11-18)21(26)24-14-9-15-27-20-13-12-17(16-19(20)23)22(2,3)4/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,24,26)
InChIKeyRZGQIPWRSIYYOR-UHFFFAOYSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882781
3-[2-(2-bromophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112971088
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 108882088
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-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
CID 108882491

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
The IUPAC name of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea (CID 108882037) is 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea.
What is the SMILES notation for 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
The canonical SMILES for 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea is CCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)c1ccccc1.
What is the InChIKey of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
The InChIKey is RZGQIPWRSIYYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-5-25(18-10-7-6-8-11-18)21(26)24-14-9-15-27-20-13-12-17(16-19(20)23)22(2,3)4/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,24,26).
What are the key properties of 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea?
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea has a molecular weight of 433.39 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea is sourced from PubChem (CID 108882037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).