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

C23H31BrN2O2 — CID 108882258

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H31BrN2O2/c1-23(2,3)19-12-13-21(20(24)17-19)28-16-8-15-26-22(27)25-14-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,17H,7-8,11,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyRYMJBRHJAGEJSR-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.45
Rot. Bonds9

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea (PubChem CID 108882258) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
PubChem CID108882258
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H31BrN2O2/c1-23(2,3)19-12-13-21(20(24)17-19)28-16-8-15-26-22(27)25-14-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,17H,7-8,11,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyRYMJBRHJAGEJSR-UHFFFAOYSA-N
XLogP5.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.45
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-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
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
3-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882037
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
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-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
CID 108882096
1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974458

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea (CID 108882258) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea is CC(C)(C)c1ccc(OCCCNC(=O)NCCCc2ccccc2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea?
The InChIKey is RYMJBRHJAGEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c1-23(2,3)19-12-13-21(20(24)17-19)28-16-8-15-26-22(27)25-14-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,17H,7-8,11,14-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea has a molecular weight of 447.42 g/mol, XLogP of 5.45, 9 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-(3-phenylpropyl)urea is sourced from PubChem (CID 108882258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).