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

C22H29BrN2O2 — CID 108881954

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H29BrN2O2/c1-22(2,3)18-10-11-20(19(23)16-18)27-15-7-13-24-21(26)25-14-12-17-8-5-4-6-9-17/h4-6,8-11,16H,7,12-15H2,1-3H3,(H2,24,25,26)
InChIKeyPRVHEVHHXMKLPN-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.06
Rot. Bonds8

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea (PubChem CID 108881954) 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-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
PubChem CID108881954
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H29BrN2O2/c1-22(2,3)18-10-11-20(19(23)16-18)27-15-7-13-24-21(26)25-14-12-17-8-5-4-6-9-17/h4-6,8-11,16H,7,12-15H2,1-3H3,(H2,24,25,26)
InChIKeyPRVHEVHHXMKLPN-UHFFFAOYSA-N
XLogP5.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.06
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-(3-phenylpropyl)urea
CID 108882258
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-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea (CID 108881954) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea is CC(C)(C)c1ccc(OCCCNC(=O)NCCc2ccccc2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea?
The InChIKey is PRVHEVHHXMKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-22(2,3)18-10-11-20(19(23)16-18)27-15-7-13-24-21(26)25-14-12-17-8-5-4-6-9-17/h4-6,8-11,16H,7,12-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea has a molecular weight of 433.39 g/mol, XLogP of 5.06, 8 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-phenylethyl)urea is sourced from PubChem (CID 108881954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).