1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea

C15H16N2O4 — CID 108871988

IUPAC1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESCc1cccc(CNC(=O)Nc2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C15H16N2O4/c1-9-3-2-4-10(5-9)8-16-15(21)17-11-6-12(18)14(20)13(19)7-11/h2-7,18-20H,8H2,1H3,(H2,16,17,21)
InChIKeyUIMBNZRNKVKYNV-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.43
Rot. Bonds3

About 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea

1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871988) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871988
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESCc1cccc(CNC(=O)Nc2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C15H16N2O4/c1-9-3-2-4-10(5-9)8-16-15(21)17-11-6-12(18)14(20)13(19)7-11/h2-7,18-20H,8H2,1H3,(H2,16,17,21)
InChIKeyUIMBNZRNKVKYNV-UHFFFAOYSA-N
XLogP2.43
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.43
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'}

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Related Compounds

1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871999
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
N-[(3-methylphenyl)methyl]-2-(phenylcarbamoylamino)acetamide
CID 38294266
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
1-[(3-methylphenyl)methyl]-3-(4-methyl-2-pyridinyl)urea
CID 108898245

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea (CID 108871988) is 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea is Cc1cccc(CNC(=O)Nc2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is UIMBNZRNKVKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-3-2-4-10(5-9)8-16-15(21)17-11-6-12(18)14(20)13(19)7-11/h2-7,18-20H,8H2,1H3,(H2,16,17,21).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea?
1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 288.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).