1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea

C14H14N2O4 — CID 71045044

IUPAC1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCc1cccc(O)c1)Nc1ccc(O)c(O)c1
InChIInChI=1S/C14H14N2O4/c17-11-3-1-2-9(6-11)8-15-14(20)16-10-4-5-12(18)13(19)7-10/h1-7,17-19H,8H2,(H2,15,16,20)
InChIKeyPIHRCZAGIIZUOC-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.13
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea

1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 71045044) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea
PubChem CID71045044
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCc1cccc(O)c1)Nc1ccc(O)c(O)c1
InChIInChI=1S/C14H14N2O4/c17-11-3-1-2-9(6-11)8-15-14(20)16-10-4-5-12(18)13(19)7-10/h1-7,17-19H,8H2,(H2,15,16,20)
InChIKeyPIHRCZAGIIZUOC-UHFFFAOYSA-N
XLogP2.13
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.13
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

N-(3,4-dihydroxyphenyl)-2-(3-hydroxyphenyl)acetamide
CID 67560299
1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 122133943
1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871988
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea
CID 117235452
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-(3,4-dichlorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63312064
1-(azetidin-3-yl)-3-[(3-hydroxyphenyl)methyl]urea
CID 117235385
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-(3,4-dimethylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47192342
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea (CID 71045044) is 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea is O=C(NCc1cccc(O)c1)Nc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea?
The InChIKey is PIHRCZAGIIZUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-11-3-1-2-9(6-11)8-15-14(20)16-10-4-5-12(18)13(19)7-10/h1-7,17-19H,8H2,(H2,15,16,20).
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea?
1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 274.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 71045044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).