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

C21H28BrN3O2 — CID 108882215

IUPAC1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea
SMILESCc1ccc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)c(N)c1
InChIInChI=1S/C21H28BrN3O2/c1-14-6-8-18(17(23)12-14)25-20(26)24-10-5-11-27-19-9-7-15(13-16(19)22)21(2,3)4/h6-9,12-13H,5,10-11,23H2,1-4H3,(H2,24,25,26)
InChIKeyWNVRLOJEMHVRCD-UHFFFAOYSA-N
MW434.38 g/mol
LogP5.23
Rot. Bonds6

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

1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea (PubChem CID 108882215) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea
PubChem CID108882215
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea
SMILESCc1ccc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)c(N)c1
InChIInChI=1S/C21H28BrN3O2/c1-14-6-8-18(17(23)12-14)25-20(26)24-10-5-11-27-19-9-7-15(13-16(19)22)21(2,3)4/h6-9,12-13H,5,10-11,23H2,1-4H3,(H2,24,25,26)
InChIKeyWNVRLOJEMHVRCD-UHFFFAOYSA-N
XLogP5.23
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(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-[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-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-pyridin-3-ylurea
CID 108882096
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-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea?
The IUPAC name of 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea (CID 108882215) is 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea?
The canonical SMILES for 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea is Cc1ccc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea?
The InChIKey is WNVRLOJEMHVRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c1-14-6-8-18(17(23)12-14)25-20(26)24-10-5-11-27-19-9-7-15(13-16(19)22)21(2,3)4/h6-9,12-13H,5,10-11,23H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea?
1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea has a molecular weight of 434.38 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea is sourced from PubChem (CID 108882215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).