1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea

C17H22N2O3 — CID 11722456

IUPAC1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3/c20-13-1-2-14(15(21)6-13)18-16(22)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,20-21H,3-5,7-9H2,(H2,18,19,22)
InChIKeyBIQWYAOHLQSAHY-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.19
Rot. Bonds2

About 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea

1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea (PubChem CID 11722456) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea
PubChem CID11722456
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3/c20-13-1-2-14(15(21)6-13)18-16(22)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,20-21H,3-5,7-9H2,(H2,18,19,22)
InChIKeyBIQWYAOHLQSAHY-UHFFFAOYSA-N
XLogP3.19
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea (CID 11722456) is 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea is O=C(Nc1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea?
The InChIKey is BIQWYAOHLQSAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-13-1-2-14(15(21)6-13)18-16(22)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,20-21H,3-5,7-9H2,(H2,18,19,22).
What are the key properties of 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea?
1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea has a molecular weight of 302.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2,4-dihydroxyphenyl)urea is sourced from PubChem (CID 11722456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).