1-(1-adamantyl)-3-(3-phenoxyphenyl)urea

C23H26N2O2 — CID 59168676

IUPAC1-(1-adamantyl)-3-(3-phenoxyphenyl)urea
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O2/c26-22(25-23-13-16-9-17(14-23)11-18(10-16)15-23)24-19-5-4-8-21(12-19)27-20-6-2-1-3-7-20/h1-8,12,16-18H,9-11,13-15H2,(H2,24,25,26)
InChIKeyWOEJSSGULUPUME-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.57
Rot. Bonds4

About 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea

1-(1-adamantyl)-3-(3-phenoxyphenyl)urea (PubChem CID 59168676) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-phenoxyphenyl)urea
PubChem CID59168676
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-(1-adamantyl)-3-(3-phenoxyphenyl)urea
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O2/c26-22(25-23-13-16-9-17(14-23)11-18(10-16)15-23)24-19-5-4-8-21(12-19)27-20-6-2-1-3-7-20/h1-8,12,16-18H,9-11,13-15H2,(H2,24,25,26)
InChIKeyWOEJSSGULUPUME-UHFFFAOYSA-N
XLogP5.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea (CID 59168676) is 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea is O=C(Nc1cccc(Oc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea?
The InChIKey is WOEJSSGULUPUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-22(25-23-13-16-9-17(14-23)11-18(10-16)15-23)24-19-5-4-8-21(12-19)27-20-6-2-1-3-7-20/h1-8,12,16-18H,9-11,13-15H2,(H2,24,25,26).
What are the key properties of 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea?
1-(1-adamantyl)-3-(3-phenoxyphenyl)urea has a molecular weight of 362.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-phenoxyphenyl)urea is sourced from PubChem (CID 59168676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).