1-(1-adamantyl)-3-(3-methoxyphenyl)urea

C18H24N2O2 — CID 44582391

IUPAC1-(1-adamantyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H24N2O2/c1-22-16-4-2-3-15(8-16)19-17(21)20-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,19,20,21)
InChIKeyQPAGLMBLMPXYKJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.79
Rot. Bonds3

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

1-(1-adamantyl)-3-(3-methoxyphenyl)urea (PubChem CID 44582391) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-methoxyphenyl)urea
PubChem CID44582391
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-(1-adamantyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H24N2O2/c1-22-16-4-2-3-15(8-16)19-17(21)20-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,19,20,21)
InChIKeyQPAGLMBLMPXYKJ-UHFFFAOYSA-N
XLogP3.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.79
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-methoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-methoxyphenyl)urea (CID 44582391) is 1-(1-adamantyl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantyl)-3-(3-methoxyphenyl)urea?
The InChIKey is QPAGLMBLMPXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-22-16-4-2-3-15(8-16)19-17(21)20-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(3-methoxyphenyl)urea?
1-(1-adamantyl)-3-(3-methoxyphenyl)urea has a molecular weight of 300.40 g/mol, XLogP of 3.79, 3 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-methoxyphenyl)urea is sourced from PubChem (CID 44582391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).