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

C22H29BrN2O3 — CID 108881939

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCCc2ccc(O)cc2)c(Br)c1
InChIInChI=1S/C22H29BrN2O3/c1-22(2,3)17-7-10-20(19(23)15-17)28-14-4-12-24-21(27)25-13-11-16-5-8-18(26)9-6-16/h5-10,15,26H,4,11-14H2,1-3H3,(H2,24,25,27)
InChIKeyHAUDCNWGBNFSLL-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.76
Rot. Bonds8

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea (PubChem CID 108881939) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
PubChem CID108881939
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCCc2ccc(O)cc2)c(Br)c1
InChIInChI=1S/C22H29BrN2O3/c1-22(2,3)17-7-10-20(19(23)15-17)28-14-4-12-24-21(27)25-13-11-16-5-8-18(26)9-6-16/h5-10,15,26H,4,11-14H2,1-3H3,(H2,24,25,27)
InChIKeyHAUDCNWGBNFSLL-UHFFFAOYSA-N
XLogP4.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
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-[2-(trifluoromethyl)phenyl]urea
CID 108881922
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-(2,3-dichlorophenyl)urea
CID 108881928
2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid
CID 108881984
1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea
CID 108882215

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea (CID 108881939) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea is CC(C)(C)c1ccc(OCCCNC(=O)NCCc2ccc(O)cc2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea?
The InChIKey is HAUDCNWGBNFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-22(2,3)17-7-10-20(19(23)15-17)28-14-4-12-24-21(27)25-13-11-16-5-8-18(26)9-6-16/h5-10,15,26H,4,11-14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea has a molecular weight of 449.39 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea is sourced from PubChem (CID 108881939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).