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

C19H24BrN3O2 — CID 108882096

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccnc2)c(Br)c1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)14-7-8-17(16(20)12-14)25-11-5-10-22-18(24)23-15-6-4-9-21-13-15/h4,6-9,12-13H,5,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyUFJHFMQNWHDNMF-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.73
Rot. Bonds6

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

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea (PubChem CID 108882096) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
PubChem CID108882096
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccnc2)c(Br)c1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)14-7-8-17(16(20)12-14)25-11-5-10-22-18(24)23-15-6-4-9-21-13-15/h4,6-9,12-13H,5,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyUFJHFMQNWHDNMF-UHFFFAOYSA-N
XLogP4.73
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methyl-2-pyridinyl)urea
CID 108882202
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
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-(2,3-dichlorophenyl)urea
CID 108881928
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
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-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-pyridin-3-ylurea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea (CID 108882096) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea is CC(C)(C)c1ccc(OCCCNC(=O)Nc2cccnc2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea?
The InChIKey is UFJHFMQNWHDNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-19(2,3)14-7-8-17(16(20)12-14)25-11-5-10-22-18(24)23-15-6-4-9-21-13-15/h4,6-9,12-13H,5,10-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea has a molecular weight of 406.32 g/mol, XLogP of 4.73, 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-pyridin-3-ylurea is sourced from PubChem (CID 108882096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).