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

C20H26BrN3O2 — CID 108882202

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
SMILESCc1ccnc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C20H26BrN3O2/c1-14-8-10-22-18(12-14)24-19(25)23-9-5-11-26-17-7-6-15(13-16(17)21)20(2,3)4/h6-8,10,12-13H,5,9,11H2,1-4H3,(H2,22,23,24,25)
InChIKeyIAFPUBMROZKIHE-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.04
Rot. Bonds6

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea (PubChem CID 108882202) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
PubChem CID108882202
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
SMILESCc1ccnc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C20H26BrN3O2/c1-14-8-10-22-18(12-14)24-19(25)23-9-5-11-26-17-7-6-15(13-16(17)21)20(2,3)4/h6-8,10,12-13H,5,9,11H2,1-4H3,(H2,22,23,24,25)
InChIKeyIAFPUBMROZKIHE-UHFFFAOYSA-N
XLogP5.04
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.04
H-Bond Donors ≤ 52
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-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078
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-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
CID 108882096
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-(2,3-dichlorophenyl)urea
CID 108881928
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-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea (CID 108882202) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea is Cc1ccnc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea?
The InChIKey is IAFPUBMROZKIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-14-8-10-22-18(12-14)24-19(25)23-9-5-11-26-17-7-6-15(13-16(17)21)20(2,3)4/h6-8,10,12-13H,5,9,11H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea has a molecular weight of 420.35 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 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-(4-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108882202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).