1-(2-adamantyl)-3-(4-phenylphenyl)urea

C23H26N2O — CID 3352723

IUPAC1-(2-adamantyl)-3-(4-phenylphenyl)urea
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H26N2O/c26-23(25-22-19-11-15-10-16(13-19)14-20(22)12-15)24-21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,15-16,19-20,22H,10-14H2,(H2,24,25,26)
InChIKeyCAWVICLYDLMXPU-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.30
Rot. Bonds3

About 1-(2-adamantyl)-3-(4-phenylphenyl)urea

1-(2-adamantyl)-3-(4-phenylphenyl)urea (PubChem CID 3352723) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(4-phenylphenyl)urea
PubChem CID3352723
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-(2-adamantyl)-3-(4-phenylphenyl)urea
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H26N2O/c26-23(25-22-19-11-15-10-16(13-19)14-20(22)12-15)24-21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,15-16,19-20,22H,10-14H2,(H2,24,25,26)
InChIKeyCAWVICLYDLMXPU-UHFFFAOYSA-N
XLogP5.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(4-phenylphenyl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(4-phenylphenyl)urea (CID 3352723) is 1-(2-adamantyl)-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(4-phenylphenyl)urea is O=C(Nc1ccc(-c2ccccc2)cc1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(4-phenylphenyl)urea?
The InChIKey is CAWVICLYDLMXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c26-23(25-22-19-11-15-10-16(13-19)14-20(22)12-15)24-21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,15-16,19-20,22H,10-14H2,(H2,24,25,26).
What are the key properties of 1-(2-adamantyl)-3-(4-phenylphenyl)urea?
1-(2-adamantyl)-3-(4-phenylphenyl)urea has a molecular weight of 346.47 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(4-phenylphenyl)urea is sourced from PubChem (CID 3352723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).