1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea

C16H18N2O4 — CID 108871682

IUPAC1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H18N2O4/c1-9(2)11-5-3-4-6-12(11)18-16(22)17-10-7-13(19)15(21)14(20)8-10/h3-9,19-21H,1-2H3,(H2,17,18,22)
InChIKeyLQIOTNKICKAOCB-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.57
Rot. Bonds3

About 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea

1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871682) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871682
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H18N2O4/c1-9(2)11-5-3-4-6-12(11)18-16(22)17-10-7-13(19)15(21)14(20)8-10/h3-9,19-21H,1-2H3,(H2,17,18,22)
InChIKeyLQIOTNKICKAOCB-UHFFFAOYSA-N
XLogP3.57
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea 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-methoxyphenyl)-3-(2-propan-2-ylphenyl)urea
CID 99129467
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
2-methoxy-N-(2-propan-2-ylphenyl)propanamide
CID 86811936
2-chloro-N-[(2-propan-2-ylphenyl)carbamoyl]propanamide
CID 43328847
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
2-fluoro-6-hydroxy-N-(2-propan-2-ylphenyl)benzamide
CID 104916685
2,5-dihydroxy-N-(2-propan-2-ylphenyl)benzamide
CID 103891803
1-(5-chloro-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 12060189

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea (CID 108871682) is 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea is CC(C)c1ccccc1NC(=O)Nc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is LQIOTNKICKAOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9(2)11-5-3-4-6-12(11)18-16(22)17-10-7-13(19)15(21)14(20)8-10/h3-9,19-21H,1-2H3,(H2,17,18,22).
What are the key properties of 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 302.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).