1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea

C21H19BrN2O2 — CID 56680181

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
SMILESCc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19BrN2O2/c1-15-7-10-19(11-8-15)24(14-16-13-17(22)9-12-20(16)25)21(26)23-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,23,26)
InChIKeyQKZNUSMLGKJMFX-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.70
Rot. Bonds4

About 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea

1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea (PubChem CID 56680181) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
PubChem CID56680181
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
SMILESCc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19BrN2O2/c1-15-7-10-19(11-8-15)24(14-16-13-17(22)9-12-20(16)25)21(26)23-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,23,26)
InChIKeyQKZNUSMLGKJMFX-UHFFFAOYSA-N
XLogP5.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea (CID 56680181) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea is Cc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
The InChIKey is QKZNUSMLGKJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-15-7-10-19(11-8-15)24(14-16-13-17(22)9-12-20(16)25)21(26)23-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,23,26).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea has a molecular weight of 411.30 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea is sourced from PubChem (CID 56680181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).