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

C21H33BrN2O2 — CID 108882155

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NC2CCCCCC2)c(Br)c1
InChIInChI=1S/C21H33BrN2O2/c1-21(2,3)16-11-12-19(18(22)15-16)26-14-8-13-23-20(25)24-17-9-6-4-5-7-10-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyMDVNBSXIGNUQIJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.54
Rot. Bonds6

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea (PubChem CID 108882155) has the molecular formula C21H33BrN2O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
PubChem CID108882155
Molecular FormulaC21H33BrN2O2
Molecular Weight425.41 g/mol
Exact Mass424.17
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NC2CCCCCC2)c(Br)c1
InChIInChI=1S/C21H33BrN2O2/c1-21(2,3)16-11-12-19(18(22)15-16)26-14-8-13-23-20(25)24-17-9-6-4-5-7-10-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyMDVNBSXIGNUQIJ-UHFFFAOYSA-N
XLogP5.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.54
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

tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108882271
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-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea (CID 108882155) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea is CC(C)(C)c1ccc(OCCCNC(=O)NC2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea?
The InChIKey is MDVNBSXIGNUQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN2O2/c1-21(2,3)16-11-12-19(18(22)15-16)26-14-8-13-23-20(25)24-17-9-6-4-5-7-10-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea has a molecular weight of 425.41 g/mol, XLogP of 5.54, 6 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-cycloheptylurea is sourced from PubChem (CID 108882155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).