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

C22H29BrN2O2 — CID 108882145

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C22H29BrN2O2/c1-5-16-9-6-7-10-19(16)25-21(26)24-13-8-14-27-20-12-11-17(15-18(20)23)22(2,3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyHBIIPXCDOGWCPL-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.90
Rot. Bonds7

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea (PubChem CID 108882145) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
PubChem CID108882145
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C22H29BrN2O2/c1-5-16-9-6-7-10-19(16)25-21(26)24-13-8-14-27-20-12-11-17(15-18(20)23)22(2,3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyHBIIPXCDOGWCPL-UHFFFAOYSA-N
XLogP5.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.90
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-(trifluoromethyl)phenyl]urea
CID 108881922
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
CID 108881928
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-[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-(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-(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
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 108934109
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882037

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea (CID 108882145) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea?
The InChIKey is HBIIPXCDOGWCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-5-16-9-6-7-10-19(16)25-21(26)24-13-8-14-27-20-12-11-17(15-18(20)23)22(2,3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea has a molecular weight of 433.39 g/mol, XLogP of 5.90, 7 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-ethylphenyl)urea is sourced from PubChem (CID 108882145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).