1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea

C11H16N2O4 — CID 166986653

IUPAC1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
SMILESCCNC(=O)NCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H16N2O4/c1-2-12-11(17)13-4-3-7-5-8(14)10(16)9(15)6-7/h5-6,14-16H,2-4H2,1H3,(H2,12,13,17)
InChIKeyKHVXWBQWJSVHJL-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.67
Rot. Bonds4

About 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea

1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea (PubChem CID 166986653) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
PubChem CID166986653
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
SMILESCCNC(=O)NCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H16N2O4/c1-2-12-11(17)13-4-3-7-5-8(14)10(16)9(15)6-7/h5-6,14-16H,2-4H2,1H3,(H2,12,13,17)
InChIKeyKHVXWBQWJSVHJL-UHFFFAOYSA-N
XLogP0.67
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.67
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'}

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Related Compounds

1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
CID 163876948
1-[2-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111453218
1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871999
1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871934
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1,3-diethylurea;ethane
CID 142885504
1-[2-(3,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775625
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
[2-hydroxy-5-[2-(methylcarbamoylamino)ethyl]phenyl] N-ethylcarbamate;hydrochloride
CID 173104807
1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024785
1-[2-(3,5-dichlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47442422
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
The IUPAC name of 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea (CID 166986653) is 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea is CCNC(=O)NCCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
The InChIKey is KHVXWBQWJSVHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-12-11(17)13-4-3-7-5-8(14)10(16)9(15)6-7/h5-6,14-16H,2-4H2,1H3,(H2,12,13,17).
What are the key properties of 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea has a molecular weight of 240.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea is sourced from PubChem (CID 166986653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).