1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea

C17H20N2O4 — CID 108871893

IUPAC1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)10-4-6-11(7-5-10)18-16(23)19-12-8-13(20)15(22)14(21)9-12/h4-9,20-22H,1-3H3,(H2,18,19,23)
InChIKeyCYGZXQOHCXIUSW-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.74
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea

1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871893) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871893
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)10-4-6-11(7-5-10)18-16(23)19-12-8-13(20)15(22)14(21)9-12/h4-9,20-22H,1-3H3,(H2,18,19,23)
InChIKeyCYGZXQOHCXIUSW-UHFFFAOYSA-N
XLogP3.74
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.74
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-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
1-(4-tert-butylphenyl)-3-methoxyurea
CID 154930476
1-(4-tert-butylphenyl)-3-(2,6-dimethylphenyl)urea
CID 108884885
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea
CID 102226044
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-(4-tert-butylphenyl)-3-(4-methyl-2-pyridinyl)urea
CID 108884892

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea (CID 108871893) is 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea is CC(C)(C)c1ccc(NC(=O)Nc2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is CYGZXQOHCXIUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)10-4-6-11(7-5-10)18-16(23)19-12-8-13(20)15(22)14(21)9-12/h4-9,20-22H,1-3H3,(H2,18,19,23).
What are the key properties of 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 316.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).