1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea

C10H14N2O5 — CID 108871812

IUPAC1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCC(O)CNC(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H14N2O5/c1-5(13)4-11-10(17)12-6-2-7(14)9(16)8(15)3-6/h2-3,5,13-16H,4H2,1H3,(H2,11,12,17)
InChIKeyHBOUCQZUNXUWJG-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.31
Rot. Bonds3

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

1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871812) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871812
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCC(O)CNC(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H14N2O5/c1-5(13)4-11-10(17)12-6-2-7(14)9(16)8(15)3-6/h2-3,5,13-16H,4H2,1H3,(H2,11,12,17)
InChIKeyHBOUCQZUNXUWJG-UHFFFAOYSA-N
XLogP0.31
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.23
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-(2-hydroxypropylcarbamoylamino)phenyl]acetamide
CID 108884122
1-(3,5-dihydroxyphenyl)-3-(2-methylpropyl)urea
CID 108895351
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871988
1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871682
1-(2,4-dibromophenyl)-3-[(2S)-2-hydroxypropyl]urea
CID 51944658
1-(4-hydroxyphenyl)-3-(2-methylpropyl)urea
CID 22947333
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
2-fluoro-6-hydroxy-N-[(2R)-2-hydroxypropyl]benzamide
CID 104920570
1-(2-bromophenyl)-3-(2-hydroxypropyl)urea
CID 117235730

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea (CID 108871812) is 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea is CC(O)CNC(=O)Nc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is HBOUCQZUNXUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-5(13)4-11-10(17)12-6-2-7(14)9(16)8(15)3-6/h2-3,5,13-16H,4H2,1H3,(H2,11,12,17).
What are the key properties of 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea?
1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 242.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).