1-(1-adamantyl)-3-(4-hydroxyphenyl)urea

C17H22N2O2 — CID 28787671

IUPAC1-(1-adamantyl)-3-(4-hydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O2/c20-15-3-1-14(2-4-15)18-16(21)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H2,18,19,21)
InChIKeyNGFXIFJXNYMTPD-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.48
Rot. Bonds2

About 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea

1-(1-adamantyl)-3-(4-hydroxyphenyl)urea (PubChem CID 28787671) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-hydroxyphenyl)urea
PubChem CID28787671
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-(1-adamantyl)-3-(4-hydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O2/c20-15-3-1-14(2-4-15)18-16(21)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H2,18,19,21)
InChIKeyNGFXIFJXNYMTPD-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea (CID 28787671) is 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea is O=C(Nc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea?
The InChIKey is NGFXIFJXNYMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-15-3-1-14(2-4-15)18-16(21)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H2,18,19,21).
What are the key properties of 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea?
1-(1-adamantyl)-3-(4-hydroxyphenyl)urea has a molecular weight of 286.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 28787671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).